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Method of metal organic skeleton material electrocatalytic performance descriptor

A metal-organic framework and electrocatalysis technology, which is applied in the field of obtaining metal-organic framework material electrocatalytic performance descriptors and metal-organic framework material electrocatalytic performance descriptors based on high-throughput flow calculations, to achieve efficiency and precision optimization and reduce R&D Effect of cost, good practical value

Inactive Publication Date: 2019-04-23
UNIV OF SCI & TECH BEIJING
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  • Application Information

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Problems solved by technology

[0006] In order to solve the above problems, the present invention provides a method for the electrocatalytic performance descriptor of metal-organic framework materials, the purpose of which is to obtain the descriptors of the electrocatalytic performance of metal-organic framework materials through high-throughput flow calculation, so as to realize high-throughput theoretical calculation Quickly screen high-performance metal-organic framework electrocatalytic materials under guidance, and selectively guide the synthesis of metal-organic framework materials according to the needs of different catalytic reactions;

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  • Method of metal organic skeleton material electrocatalytic performance descriptor
  • Method of metal organic skeleton material electrocatalytic performance descriptor

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Embodiment 1

[0039] Perform high-throughput calculations on the metal-organic framework materials formed by transition metal ions in the fourth period of the periodic table and terephthalic acid ligands. The lattice structures are all based on the Crystal Structure Database (CSD) No. 985792 crystal structure of the University of Cambridge. Through Models of different central metal ions are set up as input files for high-throughput calculations. This implementation case is aimed at electrochemical catalytic systems, and all calculations are completed at the same calculation accuracy, that is, the GGA-RPBE exchange-correlation functional is used for structure optimization. HSE06 shielded hybrid functional is used for the calculation of the energy density of states, and the default valence shell electron arrangement structure is used for all calculations. Ultrasoft pseudopotentials are used for structure optimization, and Norm Conserving pseudopotentials are used for energy band structure calcu...

Embodiment 2

[0041] Perform high-throughput calculations on the metal-organic framework materials formed by transition metal ions in the fourth period of the periodic table and 2-aminoterephthalic acid ligands. The crystal lattice structures are all based on the crystal structure database (CSD) No. 985792 of the University of Cambridge The structure is modified, and the model of different central metal ions is used as the input file for high-throughput calculation. This implementation case is aimed at the electrochemical catalytic system. All calculations are completed at the same calculation accuracy, that is, GGA-PBE exchange is used for structure optimization. Correlation functional, HSE06 shielded hybrid functional is used for the calculation of energy band structure and energy density. Norm Conserving pseudopotential, the cutoff energy is uniformly 580 eV, the Monkhorst-Pack grid point sampling adopts high-precision sampling (8×4×1), and the SCF self-consistent response convergence thr...

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Abstract

The invention provides a method of a metal organic skeleton material electrocatalytic performance descriptor. According to the method of the invention, the descriptor of the metal organic skeleton material electrocatalytic performance descriptor is obtained through high-flux stream computing, thereby realizing quick screening of the high-performance metal organic skeleton material and selectivelyguiding synthesis of the metal organic skeleton material according to the requirements of different catalytic reactions. According to the method of the invention, high-flux concurrent computing is adopted, thereby effectively shortening data acquisition time, preventing resource wastage caused by trial-and-error experiments, reducing developing cost and shortening developing period. Furthermore, the acquired descriptor can be used for quick screening of the catalytic material, thereby effectively reducing computing amount in screening the material in high-flux computing guidance. Through an interactive mode of performing real-time feedback of a small amount of sample experiment data to theoretical computing, theoretical efficiency and precision can be improved and optimized continuously. The method has high practical value.

Description

technical field [0001] The invention belongs to the field of computational materials science and nanocomposite catalytic materials, in particular to a method for electrocatalytic performance descriptors of metal organic framework materials, especially a method for obtaining electrocatalytic performance descriptors of metal organic framework materials based on high-throughput flow calculation Methods. Background technique [0002] The development of new material technology has not only promoted the revolutionary change of human science and technology, but also put forward higher requirements for the research and development mode of materials. The traditional "trial and error" material research and development model based on intensive experiments has the outstanding problems of long cycle and low efficiency, which can no longer meet the needs of the rapid development of science and technology in the new era for new material technology. The core of the "Materials Genome Projec...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/40
Inventor 王戈海广通高鸿毅董文钧薛祥东冯世豪李荣洁陈思远
Owner UNIV OF SCI & TECH BEIJING