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Method for optimizing performance of gas-sensitive material

A technology of gas-sensing materials and optimization methods, which is applied in the field of sensing materials, can solve the problems of high consumption of manpower and material resources, and long research and development cycle of new materials, so as to reduce the expenditure of manpower and material resources, improve the efficiency of research and development, and reduce the effect of experimental manpower

Pending Publication Date: 2020-07-17
GRIMAT ENG INST CO LTD
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Problems solved by technology

In the past, the mastery of the changing laws of material properties required a large number of experimental supports. Therefore, not only the manpower and material resources were consumed, but also the research and development cycle of new materials was longer.

Method used

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  • Method for optimizing performance of gas-sensitive material
  • Method for optimizing performance of gas-sensitive material
  • Method for optimizing performance of gas-sensitive material

Examples

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Embodiment

[0033] single layer WS 2 As an example, a single-layer WS 2 The method for optimizing the performance of gas-sensitive materials includes the following steps:

[0034] 1. Obtain a single-layer WS 2 Surface features of : Monolayer WS retrieved from expert database 2 surface features. Based on the first principles of quantum mechanics simulation calculation The thickness in the Z direction is Consistent with expert database results. Constructing simulated surface structures for adsorbed gas molecules such as figure 2 As shown in the middle part, the model is a two-dimensional plane, and the thickness of the vacuum layer is

[0035] 2. Get NO 2 In single layer WS 2 Surface and single-layer WS with defects 2 Adsorption energies on surfaces: optimizing NO by first-principles calculations 2 Molecules adsorbed on WS 2 and flawed WS 2 The structure of various adsorption positions on the surface and the corresponding adsorption energy are obtained, and the adsorption ...

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Abstract

The invention discloses a method for optimizing the performance of a gas sensitive material. The method comprises: selecting a to-be-optimized gas sensitive material from a gas sensitive material database; inputting the material characteristics into an expert database to retrieve materials of the same type; constructing a gas sensitive material gas molecule adsorption surface according to the expert database information or calculating, simulating and exploring a gas molecule adsorption reaction surface through a quantum mechanics first principle; acquiring gas adsorption energy with a perfectsurface and a defective surface through a simulation means; simulating a current-voltage relation curve before and after gas molecule adsorption by utilizing a density functional theory-unbalanced green function so as to determine a surface structure required for optimizing the performance of the gas-sensitive material; and finally guiding an experiment according to the result to realize performance optimization of the gas-sensitive material. Through the method, energy data and current signal data of gas molecules adsorbed by the gas sensitive material can be simply and quickly acquired, so that the research and development efficiency of an engineering technology is greatly improved, the cost expenditure of experimental manpower and the like is reduced, and the practical value is high.

Description

technical field [0001] The invention relates to a method for optimizing the performance of a gas-sensitive material, which can efficiently and quickly improve the performance of the gas-sensitive material, and belongs to the technical field of sensing materials. Background technique [0002] With the continuous development of material science theory, computational materials science has begun to play an important role in the field of material design. In the past, the mastery of the changing laws of material properties required a large number of experimental supports. Therefore, not only the manpower and material resources were consumed, but also the research and development cycle of new materials was longer. The development of new, efficient and fast material performance optimization methods is of great significance for promoting the development of materials science and related industries. [0003] A gas sensor is a device or device that monitors the composition and concentr...

Claims

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Application Information

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IPC IPC(8): G06F30/20G01N27/12
CPCG01N27/125
Inventor 肖伟杨伦伟王建伟崔建东孙璐
Owner GRIMAT ENG INST CO LTD
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