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Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface

文献类型：期刊论文

作者Lu, Xiaoxiao1,2,3; Wang, Xingan3; Fu, Bina1,2; Zhang, Donghui1,2
刊名JOURNAL OF PHYSICAL CHEMISTRY A
出版日期2019-05-09
卷号123期号:18页码:3969-3976
ISSN号1089-5639
DOI10.1021/acs.jpca.9b02526
通讯作者Fu, Bina(bina@dicp.ac.cn) ; Zhang, Donghui(zhangdh@dicp.ac.cn)
英文摘要The thermal rate coefficients of H + H2O2 -> OH + H2O were obtained theoretically based on a recent fundamental invariant-neural network potential energy surface. The ring polymer molecular dynamics (RPMD) calculations were performed to get the rate coefficients with quantum effects, which are in good accord with some experimental values. The rate coefficients derived from extensive quasi-classical trajectory and canonical variational transition-state calculations also predict well the experimental results at high temperatures. The RPMD rate coefficients for H + H2O2 -> OH + H2O are larger than H + H2O2 -> H-2 + H2O, but at very low temperatures below the room temperature, the H-2 + HO2 channel becomes dominant due to significant quantum tunneling effects in the H atom transfer process. Considering that the old experimental values vary widely from different groups, we expect that our theoretical investigations can motivate new experimental work, which facilitates a more reliable comparison between theory and experiment.
WOS关键词POLYMER MOLECULAR-DYNAMICS ; CHEMICAL-REACTION RATES ; HYDROGEN-PEROXIDE ; STATISTICAL-MECHANICS ; RATE-CONSTANT ; OH ; PROGRAM ; VERSION ; HCL
资助项目National Key R&D Program of China[2016YFF0200500] ; National Natural Science Foundation of China[21722307] ; National Natural Science Foundation of China[21673233] ; National Natural Science Foundation of China[21433009] ; National Natural Science Foundation of China[21688102] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB17000000]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000467780800005
出版者AMER CHEMICAL SOC
资助机构National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Key R&D Program of China ; National Key R&D Program of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences
源URL[http://cas-ir.dicp.ac.cn/handle/321008/171899]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Fu, Bina; Zhang, Donghui
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Zhongshan Rd 457, Dalian 116023, Peoples R China
3.Univ Sci & Technol China, Dept Chem Phys, Jinzhai Rd 96, Hefei 230026, Anhui, Peoples R China
推荐引用方式
GB/T 7714		 Lu, Xiaoxiao,Wang, Xingan,Fu, Bina,et al. Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2019,123(18):3969-3976.
APA Lu, Xiaoxiao,Wang, Xingan,Fu, Bina,&Zhang, Donghui.(2019).Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface.JOURNAL OF PHYSICAL CHEMISTRY A,123(18),3969-3976.
MLA Lu, Xiaoxiao,et al."Theoretical Investigations of Rate Coefficients of H + H2O2 -> OH + H2O on a Full-Dimensional Potential Energy Surface".JOURNAL OF PHYSICAL CHEMISTRY A 123.18(2019):3969-3976.

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来源：大连化学物理研究所

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