CN105834447B - The method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory - Google Patents

The method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory Download PDF

Info

Publication number
CN105834447B
CN105834447B CN201610266222.7A CN201610266222A CN105834447B CN 105834447 B CN105834447 B CN 105834447B CN 201610266222 A CN201610266222 A CN 201610266222A CN 105834447 B CN105834447 B CN 105834447B
Authority
CN
China
Prior art keywords
coni
density
nano particles
bimetallic
bimetal nano
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Expired - Fee Related
Application number
CN201610266222.7A
Other languages
Chinese (zh)
Other versions
CN105834447A (en
Inventor
赵丽君
孙海明
李越
张嘉木
邹宁
邹一宁
唐露
董聪
蒋青
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Jilin University
Original Assignee
Jilin University
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Jilin University filed Critical Jilin University
Priority to CN201610266222.7A priority Critical patent/CN105834447B/en
Publication of CN105834447A publication Critical patent/CN105834447A/en
Application granted granted Critical
Publication of CN105834447B publication Critical patent/CN105834447B/en
Expired - Fee Related legal-status Critical Current
Anticipated expiration legal-status Critical

Links

Classifications

    • B—PERFORMING OPERATIONS; TRANSPORTING
    • B22—CASTING; POWDER METALLURGY
    • B22F—WORKING METALLIC POWDER; MANUFACTURE OF ARTICLES FROM METALLIC POWDER; MAKING METALLIC POWDER; APPARATUS OR DEVICES SPECIALLY ADAPTED FOR METALLIC POWDER
    • B22F9/00—Making metallic powder or suspensions thereof
    • B22F9/16—Making metallic powder or suspensions thereof using chemical processes
    • B22F9/18—Making metallic powder or suspensions thereof using chemical processes with reduction of metal compounds
    • B22F9/24—Making metallic powder or suspensions thereof using chemical processes with reduction of metal compounds starting from liquid metal compounds, e.g. solutions
    • B—PERFORMING OPERATIONS; TRANSPORTING
    • B82—NANOTECHNOLOGY
    • B82Y—SPECIFIC USES OR APPLICATIONS OF NANOSTRUCTURES; MEASUREMENT OR ANALYSIS OF NANOSTRUCTURES; MANUFACTURE OR TREATMENT OF NANOSTRUCTURES
    • B82Y35/00—Methods or apparatus for measurement or analysis of nanostructures
    • B—PERFORMING OPERATIONS; TRANSPORTING
    • B82—NANOTECHNOLOGY
    • B82Y—SPECIFIC USES OR APPLICATIONS OF NANOSTRUCTURES; MEASUREMENT OR ANALYSIS OF NANOSTRUCTURES; MANUFACTURE OR TREATMENT OF NANOSTRUCTURES
    • B82Y40/00—Manufacture or treatment of nanostructures
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N5/00—Analysing materials by weighing, e.g. weighing small particles separated from a gas or liquid
    • G01N5/02—Analysing materials by weighing, e.g. weighing small particles separated from a gas or liquid by absorbing or adsorbing components of a material and determining change of weight of the adsorbent, e.g. determining moisture content
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures

Landscapes

  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Nanotechnology (AREA)
  • Physics & Mathematics (AREA)
  • Computing Systems (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Theoretical Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Analytical Chemistry (AREA)
  • General Physics & Mathematics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Health & Medical Sciences (AREA)
  • General Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • General Chemical & Material Sciences (AREA)
  • Condensed Matter Physics & Semiconductors (AREA)
  • Manufacturing & Machinery (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Biochemistry (AREA)
  • Immunology (AREA)
  • Pathology (AREA)
  • Manufacture Of Metal Powder And Suspensions Thereof (AREA)
  • Solid-Sorbent Or Filter-Aiding Compositions (AREA)
  • Powder Metallurgy (AREA)

Abstract

The method for disclosing bimetallic nano CoNi adsorption mechanisms based on density functional theory belongs to chemical technology field, the nano adsorber, prepared, and with the computer simulation auxiliary Adsorption experimental results based on density functional theory the efficient absorption mechanism of adsorbent is analysed in depth under air at room temperature by simple reduction reaction.The present invention comprises the following steps：The preparation of 1.CoNi bimetal nano particles；The absorption property test of 2.CoNi bimetal nano particles；The structure of 3.CoNi bimetallic surface models；The calculating of 4.CoNi bimetallic surface model surface properties.The present invention illustrates that CoNi bimetal nano particles have the absorption property better than single metal (Co or Ni) with the method that experimental result is combined with based on Density function theory in molecular atoms level, and by disclosing the efficient absorption mechanism of CoNi bimetal nano particles to the analysis of surface model surface energy, work function, the density of states, surface atom electric charge differential-density and d with center.

Description

The method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory
Technical field
The invention belongs to chemical technology field, and in particular to one kind is calculated and experiment using Materials Studio softwares It is combined, the method for studying CoNi bimetal nano particles efficient absorption mechanism.
Background technology
Nano material has the unique advantages such as specific surface area is high, granularity is small, reactivity is high due to it, and is widely used In sewage disposal.Absorption is very important process in method for treating water, has with surface reaction and closely contacts, although Numerous experimental results serves great help to the research that surface is reacted, but the principles of science of essence is explained and but differed very Far, in order to reduce the theoretical gap with reality, adsorption process tool is explained from point of theory with based on Density function theory It is significant.Density function theory is the effective means that material microscopic nature is explored from quantum-mechanical angle, at present Widely used sign and detection means (such as XRD, SEM, TEM etc.), which are difficult to meet, understands nanoscale thing in molecular atoms level Matter surface property and announcement reaction mechanism, and Density function theory compensate for the deficiency of this respect.Based on Density functional reason The first principle research of opinion can provide the solution of detailed molecular atoms level in the property for predicting and studying advanced material Release.Relative to macroscopic results such as adsorption capacity, adsorption dynamics adsorption kinetics, structure changes, come the experiment analyzed and speculate adsorption mechanism Research, the method being combined with theoretical calculation with experimental result discloses adsorption reaction mechanism, to section from molecular atoms level The development for learning research just seems very meaningful.
The content of the invention
In view of the shortcomings of the prior art, density functional theory is utilized on the server it is an object of the invention to provide one kind The surface nature of CoNi bimetal nano particles is calculated, the low-crystallinity of room temperature preparation is qualitatively analyzed from molecular atoms level CoNi bimetal nano particles efficient absorption mechanism method, to disclose the sustainable of actual adsorption mechanism and nanosecond science and technology Develop based theoretical.
The method of the present invention comprises the following steps：
The preparation of 1.1 CoNi bimetal nano particles comprises the following steps：
1.1.1 0.2g cobalt chloride hexahydrates and 0.2g Nickel dichloride hexahydrates are uniformly mixed；
1.1.2 0.2g sodium borohydride powder is added in step 1.1.1 mixture, it is uniform by ground and mixed；
1.1.3 the powder obtained by step 1.1.2 is dissolved in 20mL deionized waters, it is complete to reacting, no longer produce bubble；
1.1.4 treat after the completion of being reacted described in step 1.1.3, isolate the black product in solution with magnet, and spend from Sub- water and ethanol respectively clean black product 3 times, drying at room temperature 24h, the CoNi bimetal nano particles stablized；
The absorption property test of 1.2 CoNi bimetal nano particles：
CoNi bimetal nano particles 5mg obtained by step 1.1.4 is added in 50mL Congo red solution, in room temperature Lower carry out mechanical agitation, becomes colorless to solution；Four groups of parallel laboratory tests are carried out during test, the quality of the Congo red solution of selection is dense Degree is respectively：30th, 50,80 and 100mg.L-1；
The structure of 1.3 CoNi bimetallic surface models：
Using material simulation software -- Materials Studio are built by 28 molecular face-centred cubic structures of original Co and Ni presses atomic ratio 1 in the bimetallic periodic surface models of CoNi, model：1 ordered arrangement, builds three low index surfaces (100), (110) and (111), to prevent the interaction between adjacent periods, using more thanVacuum layer；In (111) table Defect is introduced in face, the low CoNi bimetal nano particles surface of crystallinity prepared by analog room temperature, with defective surface modes Type includes the defect of two atoms of defect and Co and Ni of a Co or Ni atom.
The calculating of 1.4 CoNi bimetallic surface model surface properties, comprises the following steps：
1.4.1 selection Materials Studio are used as simulation software；
1.4.2 the geometry optimization of the CoNi bimetallic surface models built to step 1.3, surface energy, work function, surface are former The calculating of the density of states, surface charge differential-density and d with center of son, in the CASTEP modules based on density functional theory Complete, and choose generalized gradient approximation GGA-PW91 to be used as exchange correlation function；
1.4.3 geometry optimization is first carried out to the CoNi bimetallic surfaces model that step 1.3 is built, then to the surface after optimization Model is carried out from being in harmony computing, according to the result calculated in obtained castep files, calculate surface model surface can and work content Number, and electric charge difference density map and density of states figure are made, calculate the d bands center of respective surfaces atom.
CoNi bimetal nano particles described in step 1.1, are the stabilizations prepared at ambient temperature with simple reducing process CoNi bimetal nano particles.
The crystallinity that the defective surface model of tool set up in the step 1.3 contributes to announcement to be prepared in testing is low The surface nature of CoNi bimetal nano particles.
Obtained surface energy, work function, the density of states of surface atom, surface charge difference are calculated in the step 1.4 close Degree and d are used for the surface nature for analyzing CoNi bimetal nano particles with results such as centers.
Experimental result in step 1.1 to 1.4 is combined with result of calculation, determines that CoNi bimetal nano particles are adsorbed The key component of mechanism.
The present invention by material simulation software (Materials Studio) to the surface nature of institute's established model (surface can, Work function, the surface atom density of states, surface charge differential-density and d are with center) theoretical calculation, Binding experiment result discloses The mechanism of CoNi bimetal nano particles high efficiency of additive capability, can be the sustainable development based theoretical of nanosecond science and technology.
CoNi bimetal nano particles are efficiently inhaled using the method for the present invention based on Density function theory The analysis of random reason is compared with traditional single experimental method, with following significant superiority：
The surface property for the nano-particle for participating in adsorption reaction can be studied in molecular atoms level.By to superficiality Can calculating, the distribution and change of visual in image geographical solution surface charge in molecular atoms level, from energy (surface can and Work function) angle, nanoparticle surface activity is analyzed.The side being combined by experimental result with the calculated results Formula, illustrates that bimetal nano particles absorption property is better than single metal nanoparticle, and disclose CoNi bimetal nano particles Efficient absorption mechanism.
Brief description of the drawings
Fig. 1 is influence schematic diagram of the Congo red initial concentration to adsorption capacity
Wherein：A is Co；B is CoNi；C is Ni.
Fig. 2 is point density of states figure of the 3d tracks of 3 layers of surface and body phase layer in CoNi bimetallic models
Fig. 3 is the electric charge difference density map of CoNi bimetallics (111) surface model
Wherein：A is surface；B is longitudinal section.
Fig. 4 divides density of states figure for the 3d tracks of surface first layer atom
Wherein：A is monometallic cobalt (111) surface；B is monometallic nickel (111) surface；C is CoNi bimetallics (111) table Face；D is CoNi bimetallics (111) surface with CoNi defects；Arrow mark be top layer atom d band center.
Fig. 5 is the adsorption mechanism figure of CoNi bimetal nano particles
Embodiment
Embodiment 1
By 0.4g cobalt chloride hexahydrates (or Nickel dichloride hexahydrate) and 0.2g strong reductant -- sodium borohydride (NaBH4) logical Cross ground and mixed uniform, it is complete to reacting in the deionized water for dissolving in 20mL, no longer produce bubble.After question response is complete, magnetic is used Iron isolates the black product (Co or Ni monometallics nano-particle) in solution, and is respectively produced black with deionized water and ethanol Thing is cleaned 3 times, drying at room temperature 24h.Obtained sample 5mg is added in 50mL Congo red solution, carried out at room temperature Mechanical agitation, becomes colorless to solution.Four groups of parallel laboratory tests, the mass concentration difference of the Congo red solution of selection are carried out during test For：30th, 50,80 and 100mg.L-1；At the appointed time point (1min, 2min, 5min, 10min and 20min) takes 2mL solution to measure Concentration after its absorption.Using material simulation software -- Materials Studio are built by the molecular face-centered cubic knot of 28 originals The surface model of three low index surfaces (100), (110) and (111) of structure Co (or Ni), in order to prevent the phase interaction between adjacent periods With, using more thanVacuum layer.The surface model built includes 7 layers of atom, and wherein the three of surface layer atom allows several Relaxation in what optimization process, and the cartesian coordinate of the four layers of atom in bottom is fixed, and does not allow to carry out during geometry optimization Relaxation.The geometry optimization of the surface model of surface model, surface energy, work function, the density of states of surface atom, surface charge difference The calculating of density and d with center, is completed all in the CASTEP modules based on density functional theory, chooses generalized gradient approximation GGA-PW91 is as exchange correlation function, and plane wave kinetic energy cut-off is 400eV, and the sampling of k points uses 10 × 10 × 1, institute Have and spin polarization is all considered in calculating process.
Embodiment 2
0.2g cobalt chloride hexahydrates and 0.2g Nickel dichloride hexahydrates are uniformly mixed, 0.2g sodium borohydrides are added (NaBH4) powder, it is uniform by ground and mixed, it is complete to reacting in the deionized water for dissolving in 20mL, no longer produce bubble.Treat After reaction completely, the black product (CoNi bimetal nano particles) in solution is isolated with magnet, and with deionized water and second Alcohol respectively cleans black product 3 times, drying at room temperature 24h.Obtained sample 5mg is added to 50mL Congo red solution In, mechanical agitation is carried out at room temperature, is become colorless to solution.Carry out four groups of parallel laboratory tests during test, selection it is Congo red molten The mass concentration of liquid is respectively：30th, 50,80 and 100mg.L-1；At the appointed time point (1min, 2min, 5min, 10min and 2mL solution 20min) is taken to measure the concentration after its absorption.Congo red amount (the mg.g of absorption-1) pass through following mass balance equation Calculate:
In formula：qeIt is adsorption capacity (mg.g of the every gram of adsorbent when absorption is up to balance-1)；C0It is the first of Congo red solution Beginning concentration (mg.dm-3)；V is the volume (dm of solution-3)；CeIt is concentration (mg.dm of the absorption up to Congo red solution during balance-3)。
Adsorption experimental results (Fig. 1) are shown：Even if Congo red concentration reaches 100mg.L-1, three kinds of samples also can be by the Congo Red complete absorption.When Congo red concentration is from 30mg.L-1Increase to 100mg.L-1When, adsorption capacity is from 300mg.g-1Increase to 1000mg.g-1.The adsorption efficiency of monometallic nickel is minimum, and absorption needs 20min completely, and monometallic cobalt can be completed in 5min Absorption.CoNi bimetal nano particles have highest adsorption efficiency, adsorb completely it is Congo red only need 2min, be monometallic cobalt 2.5 times of adsorption efficiency.
Using material simulation software -- Materials Studio are built by 28 molecular face-centred cubic structures of original Co and Ni presses atomic ratio 1 in the bimetallic periodic surface models of CoNi, model：1 ordered arrangement, builds three low index surfaces (100), (110) and (111), to prevent the interaction between adjacent periods, using more thanVacuum layer；In (111) table Defect is introduced in face, the low CoNi bimetal nano particles surface of crystallinity prepared by analog room temperature, with defective surface modes Type includes the defect of two atoms of defect and Co and Ni of a Co or Ni atom.The surface model built includes 7 layers of atom, Wherein three layers of atom on surface allow the relaxation during geometry optimization, and the cartesian coordinate of the four layers of atom in bottom is fixed, Do not allow to carry out relaxation during geometry optimization.Geometry optimization, surface energy, work function, the table of the surface model of surface model The calculating of the density of states, surface charge differential-density and d with center of face atom, is all in the CASTEP based on density functional theory Completed in module, choose generalized gradient approximation GGA-PW91 as exchange correlation function, plane wave kinetic energy cut-off is 400eV, k Point sampling, which is used in 10 × 10 × 1, all calculating process, all considers spin polarization.Surface energy and work function are respectively under Row formula (1) and (2) are calculated, and are as a result listed in Table 1.Result of calculation shows, the CoNi bimetallic (111) of face-centred cubic structure Surface has low surface energy, can most reflect that room temperature prepares the surface state of sample.Meanwhile, result of calculation display surface defect In the presence of enabling surface to increase, and reduce work function, illustrate that crystallizing incomplete CoNi bimetal nano particles at room temperature has Higher reactivity and electronation.
In formula, EsurfThe gross energy on surface after relaxation is represented,Represent energy of the corresponding atom in body phase material, nMTable The atom number included in presentation surface model (M represents Co or Ni).The gross energy on the preceding surface of relaxation is represented, A is surface Area.Parameter 0.5 therein represents that relaxation process occurs for three layers of atom on only surface, and remaining atom is fixed on body The position of phase.
Φ=Evac(+∞)-EF(2)
In formula, EvacVacuum level is represented, it is calculated by the Average Static gesture of vacuum area center section.EFTable Show corresponding fermi level.
The surface energy and work function of the Density function theory of table 1
Fig. 2 show point density of states figure of surface (3 layers) and the 3d tracks of body phase (4 layers) in CoNi bimetallic models.With The density of states of body phase is compared, and the atom distribution of outermost layer (Layer-1) there occurs obvious change, and the density of states is concentrated mainly on -3 ~0eV high-energy regions, make surface be in unstable higher-energy state.
Fig. 3 show the electric charge difference density map of surface atom, relative to monometallic cobalt, nickel and does not have defective CoNi Bimetallic surface, the presence of defect makes electronics be collected around in surface atom core.Pass through point of the density of states and differential charge density Analysis, can speculate the incomplete CoNi bimetal nano particles of crystallization, have higher electronation than monometallic cobalt and nickel.
Fig. 4 show the 3d track point density of states figures of surface first layer atom, and respective surfaces d bands center, from figure In it can be seen that：The bimetallic formation of CoNi and the introducing of defect, can cause changes of the d with center.Changes of the d with center Also promote the electro transfer between CoNi bimetallic sorbents and adsorbed molecule, and adsorption intermediate product it is fast Speed is removed.
Binding experiment result and the calculated results, the adsorption process that the adsorbent of preparation can be speculated be electronation with The coefficient process of Electrostatic Absorption, wherein electronation are the major ways that absorption is carried out.CoNi bimetal nano particles have There is the absorption property more excellent than monometallic cobalt and nickel.
Fig. 5 show adsorption mechanism figure, and Congo red molecules are adsorbed onto CoNi bimetal nanos grain by electrostatic attraction first Sublist face, because nano-particle has high surface-active, is broken a part-N=N- keys, sends out the conjugation of Congo red molecules Color base group is destroyed, and forms relatively small molecule, and then nano-particle further makes the-NH on aromatic rings2Chromophore is broken, most Divide the less pollutant group by Congo red macromolecular afterwards to adsorb in nanoparticle surface.

Claims (2)

1. a kind of method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory, it is characterised in that including following Step：
The preparation of 1.1CoNi bimetal nano particles comprises the following steps：
1.1.1 0.2g cobalt chloride hexahydrates and 0.2g Nickel dichloride hexahydrates are uniformly mixed；
1.1.2 0.2g sodium borohydride powder is added in step 1.1.1 mixture, it is uniform by ground and mixed；
1.1.3 the powder obtained by step 1.1.2 is dissolved in 20mL deionized waters, it is complete to reacting, no longer produce bubble；
1.1.4 treat after the completion of being reacted described in step 1.1.3, the black product in solution is isolated with magnet, and use deionized water Black product is cleaned 3 times respectively with ethanol, drying at room temperature 24h, the CoNi bimetal nano particles stablized；
The absorption property test of 1.2CoNi bimetal nano particles：
CoNi bimetal nano particles 5mg obtained by step 1.1.4 is added in 50mL Congo red solution, entered at room temperature Row mechanical agitation, becomes colorless to solution；Four groups of parallel laboratory tests, the mass concentration point of the Congo red solution of selection are carried out during test It is not：30th, 50,80 and 100mg L-1；
The structure of 1.3CoNi bimetallic surface models：
Using material simulation software -- Materials Studio build double by the CoNi of 28 molecular face-centred cubic structures of original Co and Ni presses atomic ratio 1 in the periodic surface model of metal, model：1 ordered arrangement, three low index surfaces (100) of structure, (110) and (111), to prevent the interaction between adjacent periods, using more thanVacuum layer；Draw in (111) surface Enter defect, the low CoNi bimetal nano particles surface of crystallinity prepared by analog room temperature includes with defective surface model The defect of two atoms of defect and Co and Ni of one Co or Ni atom；
The calculating of 1.4CoNi bimetallic surface model surface properties, comprises the following steps：
1.4.1 selection Materials Studio are used as simulation software；
1.4.2 the geometry optimization of CoNi bimetallic surface models that is built to step 1.3, surface energy, work function, surface atom The calculating of the density of states, surface charge differential-density and d with center, it is complete in the CASTEP modules based on density functional theory Into, and selection generalized gradient approximation GGA-PW91 is used as exchange correlation function；
1.4.3 geometry optimization is first carried out to the CoNi bimetallic surfaces model that step 1.3 is built, then to the surface model after optimization Carry out from being in harmony computing, according to the result calculated in obtained castep files, calculate surface model surface can and work function, and Electric charge difference density map and density of states figure are made, the d bands center of respective surfaces atom is calculated.
2. the method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory as described in claim 1, it is special Levy and be CoNi bimetal nano particles described in step 1.1, be the stabilization prepared at ambient temperature with simple reducing process CoNi bimetal nano particles.
CN201610266222.7A 2016-04-27 2016-04-27 The method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory Expired - Fee Related CN105834447B (en)

Priority Applications (1)

Application Number Priority Date Filing Date Title
CN201610266222.7A CN105834447B (en) 2016-04-27 2016-04-27 The method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
CN201610266222.7A CN105834447B (en) 2016-04-27 2016-04-27 The method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory

Publications (2)

Publication Number Publication Date
CN105834447A CN105834447A (en) 2016-08-10
CN105834447B true CN105834447B (en) 2017-09-22

Family

ID=56590159

Family Applications (1)

Application Number Title Priority Date Filing Date
CN201610266222.7A Expired - Fee Related CN105834447B (en) 2016-04-27 2016-04-27 The method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory

Country Status (1)

Country Link
CN (1) CN105834447B (en)

Families Citing this family (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN108549790B (en) * 2018-04-28 2019-08-30 云南电网有限责任公司电力科学研究院 It is a kind of for calculate gas molecule pyrolysis after product concentration method and system
CN110577253B (en) * 2019-08-21 2021-10-22 河北大学 Prediction method for performance of removing heavy metal anion groups in sewage by using two-dimensional material MXene
CN110619930A (en) * 2019-09-18 2019-12-27 国家纳米科学中心 Calculation method for catalyst surface catalytic reaction mechanism under simulated solvent environment
CN110889191B (en) * 2019-10-10 2023-08-25 中国建筑材料科学研究总院有限公司 Method and device for predicting adhesion strength of silver film in low-emissivity glass on substrate
CN110824137B (en) * 2019-10-10 2022-03-11 中国建筑材料科学研究总院有限公司 Method and device for predicting crystallization order of silver film in low-emissivity glass on substrate
CN111180016A (en) * 2020-01-02 2020-05-19 电子科技大学 First principle calculation method for adsorption of rare gas on uranium dioxide surface

Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN101487832A (en) * 2009-02-10 2009-07-22 哈尔滨工业大学 Method for characterizing epoxy resin composite material interface mechanism
CN102909391A (en) * 2012-10-21 2013-02-06 吉林大学 Method for preparing metal cobalt and nickel powder under room-temperature condition
CN103793622A (en) * 2014-03-11 2014-05-14 中国石油大学(华东) Method for analyzing influences of reaction intermediate on catalyst activity
CN104778329A (en) * 2015-04-24 2015-07-15 中国石油大学(华东) Method for analyzing adsorption mechanism of CO2/CH4 (carbon dioxide/methane) in lignite
CN104866660A (en) * 2015-05-14 2015-08-26 西北师范大学 Method for predicting absorption property of MgO nano-cluster surface vapor state deposition transition metal Au and Pt in absorbing CO molecules

Family Cites Families (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2006189984A (en) * 2004-12-28 2006-07-20 Advance Soft Kk Method of preprocessing of protein three-dimensional structure data in all electronic wave function computing of protein

Patent Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN101487832A (en) * 2009-02-10 2009-07-22 哈尔滨工业大学 Method for characterizing epoxy resin composite material interface mechanism
CN102909391A (en) * 2012-10-21 2013-02-06 吉林大学 Method for preparing metal cobalt and nickel powder under room-temperature condition
CN103793622A (en) * 2014-03-11 2014-05-14 中国石油大学(华东) Method for analyzing influences of reaction intermediate on catalyst activity
CN104778329A (en) * 2015-04-24 2015-07-15 中国石油大学(华东) Method for analyzing adsorption mechanism of CO2/CH4 (carbon dioxide/methane) in lignite
CN104866660A (en) * 2015-05-14 2015-08-26 西北师范大学 Method for predicting absorption property of MgO nano-cluster surface vapor state deposition transition metal Au and Pt in absorbing CO molecules

Non-Patent Citations (1)

* Cited by examiner, † Cited by third party
Title
氢原子在Pt及Pt系双金属催化表面吸附的密度泛函理论研究;高子丰等;《物理化学学报》;20130930;第29卷(第9期);1900-1906 *

Also Published As

Publication number Publication date
CN105834447A (en) 2016-08-10

Similar Documents

Publication Publication Date Title
CN105834447B (en) The method that bimetallic nano CoNi adsorption mechanisms are disclosed based on density functional theory
Lan et al. Competition/cooperation between humic acid and graphene oxide in uranyl adsorption implicated by molecular dynamics simulations
Kim et al. Reconstruction and effective transport properties of the catalyst layer in PEM fuel cells
Karlberg et al. Density-Functional Based Modeling of the Intermediate<? format?> in the Water Production Reaction on Pt (111)
CN111007233A (en) Method for analyzing movement behavior of methane-carbon dioxide in micro pores of shale
Kim et al. Defect dynamics at a single Pt nanoparticle during catalytic oxidation
Liu et al. Investigation of dodecylammonium adsorption on mica, albite and quartz surfaces by QM/MM simulation
Hong et al. 2D CuBDC and IRMOF-1 as reverse osmosis membranes for seawater desalination: A molecular dynamics study
Hua et al. Surface functionalized magnetic PVA microspheres for rapid naked-eye recognizing of copper (II) ions in aqueous solutions
Wu et al. Magnetic tubular nickel@ silica-graphene nanocomposites with high preconcentration capacity for organothiophosphate pesticide removal in environmental water: Fabrication, magnetic solid-phase extraction, and trace detection
Lan et al. Rigidity and flexibility: Unraveling the role of fulvic acid in uranyl sorption on graphene oxide using molecular dynamics simulations
Lay et al. Galvanic replacement of colloidal monolayer crystal on a QCM device for selective detection of mercury vapor
Swiler The role of liquid–substrate interactions on wetting in metallic embedded atom method systems
Bellucci et al. In silico design, building and gas adsorption of nano-porous graphene scaffolds
Popa et al. Surface effects in chiral adsorption
Hanot Water confined in soft nanomaterials
Frechette Chemical transformations of nanocrystals: theory and molecular simulation
Slapikas et al. Atomic-scale modeling of the dissolution of oxidized platinum nanoparticles in an explicit water environment
Grosjean Reactivity of Boron Nitride and Carbon Based Nanomaterials with Water: a study from first principles
Hassani et al. The interaction between atomic-scale pores and particles
Mueller Theoretical Exploration of Nanocluster Growth and Applications in Surface-Enhanced Raman Spectroscopy
Hong et al. Molecular Dynamics Study into Lithium-Ion Recovery from Battery Wastewater Using Flow Capacitive Deionization and a ZIF-8-Coated Cation Exchange Membrane
Bean Modelling polycrystalline materials and interfaces
Bautista-Gomez Career Panelists
Lin Adsorption Isotherms for Systems with Adsorption Compression

Legal Events

Date Code Title Description
C06 Publication
PB01 Publication
C10 Entry into substantive examination
SE01 Entry into force of request for substantive examination
GR01 Patent grant
GR01 Patent grant
CF01 Termination of patent right due to non-payment of annual fee
CF01 Termination of patent right due to non-payment of annual fee

Granted publication date: 20170922

Termination date: 20180427