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Method for revealing nano bi-metal CoNi adsorption mechanism based on density functional theory

A technology of density functional theory and adsorption mechanism, applied in the field of high-efficiency adsorption mechanism of CoNi bimetallic nanoparticles, can solve the problems of difficult to meet the surface properties of nano-scale substances and reveal the reaction mechanism.

Inactive Publication Date: 2016-08-10
JILIN UNIV
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Problems solved by technology

Density functional theory calculation is an effective means to explore the microscopic nature of matter from the perspective of quantum mechanics. Currently, the widely used characterization and detection methods (such as XRD, SEM, TEM, etc.) are difficult to understand the surface properties and reveal the properties of nanoscale substances at the molecular atomic level. reaction mechanism, and density functional theory calculations make up for this deficiency

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  • Method for revealing nano bi-metal CoNi adsorption mechanism based on density functional theory
  • Method for revealing nano bi-metal CoNi adsorption mechanism based on density functional theory
  • Method for revealing nano bi-metal CoNi adsorption mechanism based on density functional theory

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Embodiment 1

[0034] Mix 0.4g of cobalt chloride hexahydrate (or nickel chloride hexahydrate) with 0.2g of strong reducing agent -- sodium borohydride (NaBH 4 ) was mixed evenly by grinding, and dissolved in 20ml of deionized water until the reaction was complete and no air bubbles were generated. After the reaction was complete, the black product (Co or Ni single metal nanoparticles) in the solution was separated with a magnet, and the black product was washed three times with deionized water and ethanol, respectively, and dried at room temperature for 24 h. Add 5 mg of the prepared sample into 50 mL of Congo red solution, and mechanically stir at room temperature until the solution becomes colorless. Four groups of parallel experiments were carried out during the test, and the mass concentrations of the selected Congo red solutions were: 30, 50, 80 and 100mg L -1 ; Take 2mL solution at the specified time point (1min, 2min, 5min, 10min and 20min) to measure its concentration after adsorpt...

Embodiment 2

[0036] Mix 0.2g cobalt chloride hexahydrate and 0.2g nickel chloride hexahydrate evenly, then add 0.2g sodium borohydride (NaBH 4 ) powder, grind and mix evenly, dissolve in 20ml of deionized water, until the reaction is complete, no bubbles will be generated. After the reaction was complete, the black product (CoNi bimetallic nanoparticles) in the solution was separated with a magnet, and the black product was washed three times with deionized water and ethanol respectively, and dried at room temperature for 24 hours. Add 5 mg of the prepared sample into 50 mL of Congo red solution, and mechanically stir at room temperature until the solution becomes colorless. Four groups of parallel experiments were carried out during the test, and the mass concentrations of the selected Congo red solutions were: 30, 50, 80 and 100mg L -1 ; Take 2mL solution at the specified time point (1min, 2min, 5min, 10min and 20min) to measure its concentration after adsorption. The amount of Congo r...

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Abstract

The invention provides a method for revealing a nano bi-metal CoNi adsorption mechanism based on the density functional theory and belongs to the technical field of chemical engineering. A nano adsorbent is prepared through simple reduction reaction under the room-temperature air, and the efficient adsorption mechanism of the adsorbent is deeply analyzed by applying a computer simulation auxiliary adsorption experiment result based on the density functional theory. The method comprises the following steps that 1, CoNi bi-metal nano particles are prepared; 2, the adsorption performance of the CoNi bi-metal nano particles is tested; 3, a CoNi bi-metal surface model is constructed; and 4, the surface property of the CoNi bi-metal surface model is calculated. According to the method for revealing the nano bi-metal CoNi adsorption mechanism based on the density functional theory, the method that density functional theory calculation and the experiment result are combined is adopted to illustrate that the adsorption performance of the CoNi bi-metal nano particles is superior to that of single metal (Co or Ni) on the molecule and atom level, and the efficient adsorption mechanism of the CoNi bi-metal nano particles is revealed by analyzing the surface energy, the work function, the state density, the surface atomic charge difference density and the d belt center of the surface model.

Description

technical field [0001] The invention belongs to the technical field of chemical industry, and in particular relates to a method for studying the high-efficiency adsorption mechanism of CoNi bimetallic nanoparticles by using Materials Studio software to combine calculation and experiment. Background technique [0002] Nanomaterials are widely used in sewage treatment due to their unique advantages such as high specific surface area, small particle size, and high reactivity. Adsorption is a very important process in water treatment methods, and it is closely related to surface reactions. Although many experimental results have greatly helped the study of surface reactions, the explanations of the essential scientific principles are far from each other. In order to narrow the Due to the gap between theory and practice, it is of great significance to explain the adsorption process from a theoretical point of view by using calculations based on density functional theory. Density...

Claims

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Application Information

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IPC IPC(8): B22F9/24G01N5/02G06F19/00B82Y40/00B82Y35/00
CPCB22F9/24B82Y35/00B82Y40/00G01N5/02G16C10/00G16C20/30
Inventor 赵丽君孙海明李越张嘉木邹一宁唐露董聪蒋青
Owner JILIN UNIV
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