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A method based on first-principles computational design to confine metal oxide agglomeration by low-valent metal ion doping

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: 2022-07-01
HARBIN INST OF TECH
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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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  • A method based on first-principles computational design to confine metal oxide agglomeration by low-valent metal ion doping
  • A method based on first-principles computational design to confine metal oxide agglomeration by low-valent metal ion doping
  • A method based on first-principles computational design to confine metal oxide agglomeration by low-valent metal ion doping

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specific Embodiment approach 1

[0024] Embodiment 1: This embodiment is a method for limiting the agglomeration of metal oxides by doping low-valent metal ions based on first-principles calculations. Specifically, it is carried out according to the following steps:

[0025] 1. Using the CASTEP module of Materials Studio software, the PBE functional of the generalized gradient approximation (GGA) is used to describe the exchange interaction between electrons. Based on the first principle, the geometry of the ZnO unit cell is optimized to obtain the most stable ZnO in total energy. unit cell, and three key parameters to balance the calculation efficiency and calculation accuracy are determined through the gradient parameter convergence test: 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 theoretical expansion requires an infinite number of plane waves. Beca...

specific Embodiment approach 2

[0034] Embodiment 2: The difference between this embodiment and Embodiment 1 is that the metal ion M described in step 4 is Li + . Others are the same as the first embodiment.

specific Embodiment approach 3

[0035] Embodiment 3: The difference between this embodiment and Embodiment 1 is that the metal ion M described in step 4 is Ag + . Others are the same as the first embodiment.

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Abstract

A method for confining metal oxide agglomeration through low-valent metal ion doping is designed based on first-principles calculations, and relates to a method for confining metal oxide agglomeration through metal ion doping. The present invention is to solve the existing technical problem of oxide agglomeration. The first-principles calculation proposed and adopted in the present invention can calculate the adsorption capacity of the oxide surface for hydroxyl groups from the atomic scale and based on element properties and crystal structure. The electron orbital hybridization and charge transfer between elements were quantitatively analyzed, so as to reveal the mechanism of metal ion-doped modified oxides adsorbing hydroxyl groups, and to design metal ion-doped components that can control the agglomeration characteristics of oxides.

Description

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

Claims

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Application Information

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Patent Type & Authority Patents(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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