Periodic Density Functional Theory (PDFT) Simulating Crystal Structures with Microporous CHA Framework: An Accuracy and Efficiency Study

Periodic Density Functional Theory (PDFT) Simulating Crystal Structures with Microporous CHA Framework: An Accuracy and Efficiency Study

The structure property is the fundamental factor in determining the stability, adsorption, catalytic performance, and selectivity of microporous materials. Seven density functional approximations (DFAs) are used to simulate the crystal structure of microporous material for examining the efficiency a...

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Bibliographic Details
Main Author: Xiao-Fang Chen
Format: Article
Language:English
Published: MDPI AG 2023-05-01
Series:Inorganics
Subjects:
structure
microporous material
pseudopotential
Birch–Murnaghan equation
density functional theory
accuracy
Online Access:https://www.mdpi.com/2304-6740/11/5/215

Internet

https://www.mdpi.com/2304-6740/11/5/215

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