Mechanism of CO2 Reforming of CH4 on a Pt-4/ZrO2(101) Surface: A Density Functional Theory Study
Wang, YX (Wang, Yanxin); Gao, HW (Gao, Hongwei); Gao, HW
2017
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
卷号121期号:20页码:5238-5246
摘要The reaction mechanism for CO2 reforming of CH4 on tetragonal ZrO2(101)-supported Pt-4 is investigated using the density functional theory method with the periodic slab model. We search and explore two elementary reaction pathways for CO2/CH4 reforming and finally determine the most energetically favorable route through potential energy surface analysis. The key intermediate and rate-determining step are also identified. Our results indicate that the ZrO2 support plays an essential role in the activity of the catalyst in the CO2/CH4 reforming reaction and that it provides a unique adsorption site for CO2, the key to the formation of carbonate and formate species, which could not be realized on the Pt-4 cluster and some other supports.
DOI10.1021/acs.jpcb.7b133104
收录类别SCI
WOS记录号WOS:000402497500009
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4813
专题省部共建新疆特有药用资源利用重点实验室
通讯作者Gao, HW
作者单位Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
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Wang, YX ,Gao, HW ,Gao, HW. Mechanism of CO2 Reforming of CH4 on a Pt-4/ZrO2(101) Surface: A Density Functional Theory Study[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2017,121(20):5238-5246.
APA Wang, YX ,Gao, HW ,&Gao, HW.(2017).Mechanism of CO2 Reforming of CH4 on a Pt-4/ZrO2(101) Surface: A Density Functional Theory Study.JOURNAL OF PHYSICAL CHEMISTRY B,121(20),5238-5246.
MLA Wang, YX ,et al."Mechanism of CO2 Reforming of CH4 on a Pt-4/ZrO2(101) Surface: A Density Functional Theory Study".JOURNAL OF PHYSICAL CHEMISTRY B 121.20(2017):5238-5246.
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