Method for limiting metal oxide agglomeration through low-valence metal ion doping based on first principle calculation design

A metal ion, first-class technology, applied in the field of limiting metal oxide agglomeration, can solve problems such as oxide agglomeration

Active Publication Date: 2022-04-19
HARBIN INST OF TECH
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  • Application Information

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Problems solved by technology

[0005] The present invention aims to solve the existing technical problem of oxide agglomeration, and provides a method based on first-principle calculation design to limit the agglomeration of metal oxides by doping with low-valent metal ions

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  • Method for limiting metal oxide agglomeration through low-valence metal ion doping based on first principle calculation design
  • Method for limiting metal oxide agglomeration through low-valence metal ion doping based on first principle calculation design
  • Method for limiting metal oxide agglomeration through low-valence metal ion doping based on first principle calculation design

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specific Embodiment approach 1

[0024] Specific Embodiment 1: This embodiment is a method based on first-principle calculations to design a method for restricting the agglomeration of metal oxides by doping with low-priced metal ions. Specifically, the following steps are carried out:

[0025] 1. Using the CASTEP module of the Materials Studio software, the generalized gradient approximation (GGA) PBE functional is used to describe the exchange interaction between electrons. Based on the first principles, the ZnO unit cell is geometrically optimized to obtain the most stable ZnO with total energy. unit cell, and determine three key parameters to balance calculation efficiency and calculation accuracy through gradient parameter convergence tests: k-point is 6×6×6, which represents the density of grid division in the calculation model; cut-off is 450eV ( truncation energy), each K point can be expanded with a discrete plane wave basis set, and theoretically an infinite number of plane waves is required, because...

specific Embodiment approach 2

[0034] Specific embodiment two: the difference between this embodiment and specific embodiment one is: the metal ion M described in step 4 is Li + . Others are the same as the first embodiment.

specific Embodiment approach 3

[0035] Specific embodiment three: the difference between this embodiment and specific embodiment one is: the metal ion M described in step 4 is Ag + . Others are the same as the first embodiment.

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Abstract

The invention discloses a method for limiting metal oxide agglomeration through low-valence metal ion doping based on first principle calculation design, and relates to a method for limiting metal oxide agglomeration through metal ion doping. The invention aims to solve the technical problem of oxide agglomeration in the prior art. The first principle is adopted for calculation, and the hydroxyl adsorption capacity of the oxide surface can be calculated from the atomic scale on the basis of element characteristics and crystal structures. And quantitative analysis is carried out on electron orbital hybridization, charge transfer and the like among the elements, so that the mechanism that the metal ion doped modified oxide adsorbs hydroxyl is disclosed, and metal ion doped components capable of regulating and controlling the agglomeration characteristic of the oxide are designed.

Description

technical field [0001] The present invention relates to a method for limiting metal oxide agglomeration by metal ion doping. Background technique [0002] Nano-micron oxides have unique physical and chemical properties such as biocompatibility and optoelectronic properties due to size effects, and are widely used in fields such as electrical contact materials, biomedical materials, and optoelectronic materials. However, micro-nano oxides as a composite phase, such as zinc oxide, face the problem of easy agglomeration due to high surface energy and strong polarity, and coarse agglomerated oxides as a composite phase will lose the size effect on the one hand. Performance advantages, on the other hand, will affect the comprehensive performance of composite materials. [0003] At present, the preparation methods of oxide composite materials are mainly traditional powder metallurgy, co-precipitation method, and high-energy ball milling method. In order to hinder the agglomerati...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): C01G9/03B82Y40/00B82Y30/00G16C20/30G16C20/90
CPCC01G9/03B82Y40/00B82Y30/00G16C20/30G16C20/90C01P2004/03C01P2004/04
Inventor 邵文柱陈梓尧甄良
Owner HARBIN INST OF TECH
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