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Uncover Chemical Processes for Silica Surfaces Exposed to Atomic Oxygen Using ReaxFF Reactive Molecular Dynamics

文献类型：期刊论文

作者Ye XB(叶鑫斌)2,3; Hu SW(胡世威)3; Zhang G(张冠)3; Yan, Yabin1; Sun QH(孙泉华)2,3; Hu Y(胡远)3
刊名JOURNAL OF PHYSICAL CHEMISTRY C
出版日期2024-12-18
页码13
ISSN号1932-7447
DOI10.1021/acs.jpcc.4c05596
通讯作者Hu, Yuan(yhu@imech.ac.cn)
英文摘要The considerable level of uncertainty in the measured and calculated catalytic recombination coefficients of atomic oxygen (O) on silica (SiO2) surfaces has posed a great challenge to the accurate prediction of heating load and thereby the weight-effective design for atmospheric hypersonic vehicles. This work conducts large-scale (in terms of reaction trajectories) reactive molecular dynamics simulations based on ReaxFFSiO GSI, a ReaxFF potential function tailored for O(gas)-SiO2(surface) interactions to understand the chemical processes for the recombination of O for different SiO2 surface structures. The applicability of the present ReaxFF-based molecular dynamics is validated by the density-functional-theory calculation through O adsorption on the same SiO2 surface structures under investigation. An automatic data analyzer is developed to capture the reaction pathways and mechanisms from the vast amount of trajectories. It is found that the pathways of adsorption, active site formation, and recombination are sensitive to the surface structures. The overall recombination coefficient and its compositions from different reaction pathways vary considerably for different surface structures. We identify for the first time a reaction mechanism involving multiple active sites, which is more likely to occur than the single-site reactions and thus can potentially increase the recombination probability. These findings highlight the important role of surface structure in catalytic recombination reactions and provide a possible explanation for the huge discrepancy in the recombination coefficients from previous studies.
分类号二类
WOS关键词ENERGY ACCOMMODATION ; RECOMBINATION ; ADSORPTION ; OXIDATION ; DEFECTS ; SIO2 ; COEFFICIENTS ; KINETICS ; INSIGHTS ; CRYSTAL
资助项目National Natural Science Foundation of China[XDA0380602] ; Strategic Priority Research Program of the Chinese Academy of Sciences[92271117] ; National Natural Science Foundation of China ; VESTA
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
语种英语
WOS记录号WOS:001380423000001
资助机构National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; VESTA
其他责任者Hu, Yuan
源URL[http://dspace.imech.ac.cn/handle/311007/97994]  
专题力学研究所_高温气体动力学国家重点实验室
作者单位1.East China Univ Sci & Technol, Sch Mech Power & Engn, Shanghai 200237, Peoples R China
2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China;
3.Chinese Acad Sci, Inst Mech, Beijing 100190, Peoples R China;
推荐引用方式
GB/T 7714		 Ye XB,Hu SW,Zhang G,et al. Uncover Chemical Processes for Silica Surfaces Exposed to Atomic Oxygen Using ReaxFF Reactive Molecular Dynamics[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2024:13.
APA 叶鑫斌,胡世威,张冠,Yan, Yabin,孙泉华,&胡远.(2024).Uncover Chemical Processes for Silica Surfaces Exposed to Atomic Oxygen Using ReaxFF Reactive Molecular Dynamics.JOURNAL OF PHYSICAL CHEMISTRY C,13.
MLA 叶鑫斌,et al."Uncover Chemical Processes for Silica Surfaces Exposed to Atomic Oxygen Using ReaxFF Reactive Molecular Dynamics".JOURNAL OF PHYSICAL CHEMISTRY C (2024):13.

入库方式： OAI收割

来源：力学研究所

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