Looking for breakthrough ideas for innovation challenges? Try Patsnap Eureka!

A Construction Method of Metal Oxide Cluster Structure Model

A technology of structural model and construction method, applied in the field of metal oxide material structure design, can solve the problems of increasing time and computing resource cost, consuming large time and computing resources, prolonging the search and comparison process, etc., to reduce the configuration possibility The effect of scoping, narrowing the scope, and improving the efficiency of the build

Active Publication Date: 2021-01-12
UNIV OF SCI & TECH BEIJING
View PDF7 Cites 0 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The number of atoms in the metal oxide cluster configuration increases, and the number of possible configurations increases exponentially, so the whole process consumes a lot of time and computing resources; the calculation speed of the quantum chemical optimized structure is directly related to computing resources. The speed of structure optimization requires the support of a large number of computing resources; the accuracy of the comparison process determines the length of the entire search process, and the improvement of accuracy will prolong the entire search and comparison process, increasing time and computing resource costs

Method used

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
View more

Image

Smart Image Click on the blue labels to locate them in the text.
Viewing Examples
Smart Image
  • A Construction Method of Metal Oxide Cluster Structure Model
  • A Construction Method of Metal Oxide Cluster Structure Model
  • A Construction Method of Metal Oxide Cluster Structure Model

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0070] According to the construction method of a metal oxide cluster structure model provided by this embodiment, V 2 o 5 Cluster modeling process:

[0071] 1-1, vanadium element is a metal with 5 coordination, metal oxide V 2 o 5 The basic structural unit of the cluster is V(=O) 1 (-O-) 3 / 2 (Such as figure 2 shown); then the ratio of the vertices to the number of edges of the required polyhedron topology is preferably 2 / 3.

[0072] 1-2. The selected polyhedron topology is tetrahedron, regular hexahedron, and regular dodecahedron. The ratio of vertices to edges of these three polyhedron topologies is 1 / 3, and there is no need to adjust the polyhedron topology.

[0073] 1-3, the V 2 o 5 The basic structural units of the cluster are placed at the vertices, and the basic structural units are connected by bridge oxygen atoms; three Vs of regular tetrahedron, regular hexahedron, and regular dodecahedron are obtained 2 o 5 The basic configuration of the cluster (such as ...

Embodiment 2

[0076] According to the construction method of a metal oxide cluster structure model provided in this embodiment 2 o 3 Cluster modeling process:

[0077] 2-1, Aluminum element is a 3-coordinated metal, metal oxide Al 2 o 3 The basic structural unit of the cluster is Al(-O-) 3 / 2 (Such as Figure 5 shown); then the ratio of the vertices to the number of edges of the required polyhedron topology is preferably 2 / 3.

[0078] 2-2. The selected polyhedral topology is tetrahedron, regular hexahedron, and regular dodecahedron. The ratio of vertices to edges of these three polyhedral topological structures is 1 / 3, and there is no need to adjust the polyhedral topology.

[0079] 2-3, put the basic structural unit at the apex, and connect the basic structural unit with a bridging oxygen atom. Obtain three Al of regular tetrahedron, regular hexahedron and regular dodecahedron 2 o 3 The basic structure of the cluster (such as Figure 3a , 3b and 3c).

[0080] 2-4, using DMol base...

Embodiment 3

[0082] According to the construction method of a metal oxide cluster structure model provided in this embodiment 3Cluster modeling process:

[0083] 3-1, tungsten element is a metal with 6 coordination, metal oxide WO 3 The basic structural unit of the cluster is W(=O) 1 (-O-) 4 / 2 (Such as Figure 7 shown). The desired polyhedral topology preferably has a ratio of vertices to edges of 1 / 2.

[0084] 3-2. The selected polyhedron topology is octahedron, half cube, and half icosahedron, such as Figure 8a , 8b As shown in and 8c, the ratio of vertices to edges of the three polyhedral topological structures is 1 / 2, and no adjustments to the polyhedral topological structures are required.

[0085] 3-3, put the basic structural unit at the apex, and connect the basic structural unit with a bridging oxygen atom. Obtain three WOs of regular octahedron, half cube and half icosahedron 3 The basic structure of clusters.

[0086] 3-4, using DMol based on first principles 3 Carry...

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

PUM

No PUM Login to View More

Abstract

The invention belongs to the field of metal oxide material structure designing, and particularly to a method for constructing a metal oxide cluster structure model. The method comprises the steps of acquiring a characteristic parameter of a target metal oxide; extracting the configuration of the cluster basic structure unit of the target metal oxide according to the characteristic parameter; according to the configuration of the cluster basic structure unit, selecting and adjusting a polyhedron topological structure assembling template, performing assembling construction of the cluster basic structure unit on the polyhedron topological structure assembling template structure, and obtaining the basic configuration of the metal oxide cluster; performing structure optimization on the basic configuration and performing statistical determining on stability of the structure, and selecting the configuration which has no structure errors and stable energy as a reasonable metal oxide cluster structure model. The method for constructing the metal oxide cluster structure model has advantages of reducing time cost in constructing the model, improving construction efficiency and filling a gap of no large-dimension metal oxide cluster structure model.

Description

technical field [0001] The invention belongs to the field of structure design of metal oxide materials, and in particular relates to a method for constructing a metal oxide cluster structure model based on quantum chemistry. Background technique [0002] With the rapid development of industries such as catalytic oxidation, electronic equipment and sensor devices, the requirements for metal oxide cluster materials are getting higher and higher. Metal oxide cluster materials have good catalytic and electronic properties, especially in alcohols. The replacement of metal oxides, olefins and nitric oxide plays a key role, so more and more metal oxide cluster materials are applied to high-precision products and their research and development processes. [0003] Cluster materials such as tungsten oxide and titanium oxide are the main catalytic active materials, and the composite materials formed on other carrier materials have a strong catalytic effect. The quantum chemical simula...

Claims

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

Application Information

Patent Timeline
no application Login to View More
Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00G16C20/20
CPCG16C10/00G16C20/20
Inventor 李子宜姜理俊刘应书张传钊王浩宇杨雄
Owner UNIV OF SCI & TECH BEIJING
Who we serve
  • R&D Engineer
  • R&D Manager
  • IP Professional
Why Patsnap Eureka
  • Industry Leading Data Capabilities
  • Powerful AI technology
  • Patent DNA Extraction
Social media
Patsnap Eureka Blog
Learn More
PatSnap group products

Browse by: Latest US Patents, China's latest patents, Technical Efficacy Thesaurus, Application Domain, Technology Topic, Popular Technical Reports.

© 2024 PatSnap. All rights reserved.Legal|Privacy policy|Modern Slavery Act Transparency Statement|Sitemap|About US| Contact US: help@patsnap.com