First-principles-aided thermodynamic modeling of transition-metal heterogeneous catalysts:A review

• 作者: Daojian Cheng Haoxiang Xu
• 来源期刊: 绿色能源与环境:英文版
• 学科: 化学
• 关键词: First-principles calculation Thermodynamic principle Transition metal catalyst Structural stability Structural evolution
• 年，卷（期）: 2020,（3）
• 页码范围: 286-302
• 页数: 17页
• 分类号: O64

摘要

Over the past decade,the first-principles-aided thermodynamic models have become standard theoretical tools in research on structural stability and evolution of transition-metal heterogeneous catalysts under reaction environment.Advances in first-principles-aided thermodynamic models mean it is now possible to enable the operando computational modeling,which provides a deep insight into mechanism behind structural stability and evolution,and paves the way for high-through screening for promising transition-metal heterogeneous catalysts.Here,we briefly review the framework and foundation of first-principles-aided thermodynamic models and highlight its contribution to stability analysis on catalysts and identification of reaction-induced structural evolution of catalyst under reaction environment.The present review is helpful for understanding the ongoing developments of first-principles-aided thermodynamic models,which can be employed to screen high-stability catalysts and predict their structural reconstruction in future rational catalyst design.