基于第一性原理的Cu_(2)O氧化动力学研究  

Kinetics Study of Cu_(2)O Oxidation Based on First Principles

作　　者：王洋[1] 李丹[1] 蔡近知 李振山[1] WANG Yang;LI Dan;CAI Jinzhi;LI Zhenshan(Department of Energy and Power Engineering,Tsinghua University,Key Laboratory for Thermal Science and Power Engineering of Ministry of Education,Beijing 100084,China)

机构地区：[1]清华大学能源与动力工程系,热科学与动力工程教育部重点实验室,北京100084

出　　处：《工程热物理学报》2025年第2期662-668,共7页Journal of Engineering Thermophysics

基　　金：国家自然科学基金项目(No.51976102)。

摘　　要：本文利用基于第一性原理的微观动力学速率方程理论对Cu_(2)O的氧化动力学进行了研究。首先基于第一性原理利用DFT计算得到Cu_(2)O氧化的反应路径及能垒;其次利用DFT计算结果计算反应速率常数,建立表面反应速率方程;最后考虑表面反应与体相扩散,建立描述Cu_(2)O氧化过程的动力学模型。利用文献中Cu_(2)O氧化实验数据对模型进行验证。结果表明,模型预测结果与实验结果具有良好的一致性。In this study,the oxidation kinetics of Cu_(2)O was investigated using the micro-kinetics rate equation theory based on first principles.Firstly,the reaction paths and energy barriers of Cu_(2)O oxidation are obtained using DFT calculations based on first principles;secondly,the reaction rate constants are calculated using the results of DFT calculations to establish the surface reaction rate equations;finally,a kinetic model describing the oxidation process of Cu_(2)O is established by considering the surface reaction and the diffusion of the bulk phase.The model is validated using experimental data of Cu_(2)O oxidation in the literature.The results show that the model predictions are in good agreement with the experimental results.

关 键 词：微观动力学速率方程理论 第一性原理 氧化动力学 载氧体 化学链燃烧 

分 类 号：TK16[动力工程及工程热物理—热能工程]