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Ru-55 nanoparticles catalyze the dissociation of H2O monomer and dimer to produce hydrogen: A comparative DFT study
Cheng, Ping1; Yang, Yongpeng1; Ahmad, Nouman2; Zhang, Shengli3; Huang, Shiping1
2016-02-19
发表期刊INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
卷号41期号:6页码:3844-3853
摘要

The calculation results show that H2O monomer prefers to adsorb at two top sites (t1, t2) of the icosahedral Ru-55 nanoparticle. When two H2O molecules coadsorb on Ru-55, they choose to adsorb at the two adjacent vertex and edge sites to form a H2O dimer. The energy barrier for H2O monomer dissociation is 0.43 eV on t1 site and 0.34 eV on t2 site after DFT-D2 correction, indicating the t2 site is more active than the t1 site. The energy barrier for H2O dimer dissociation on t2 site (2H(2)O ->(TS1HOHH2O)-H-step1) is only 0.11 eV after DFT-D2 correction. During H2O dimer dissociation, the H atom from the H2O locating on the t1 site can automatically transfer to the H2O locating on the more active t2 site. The low energy barriers for the dissociation of H2O monomer and dimer illustrate that Ru-55 nano particles have a high catalyst activity for H2O dissociation to produce hydrogen. Copyright (C) 2016, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

关键词Ru-55 Nanoparticle Dissociation Of H2o H2o Dimer Dft Calculation
文章类型Article
学科领域Chemistry, Physical ; Electrochemistry ; Energy & Fuels ; Chemistry ; Electrochemistry ; Energy & Fuels
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1016/j.ijhydene.2016.01.017
URL查看原文
收录类别SCI
语种英语
关键词[WOS]Water-adsorption ; Metal-surfaces ; Fundamental-aspects ; Solid-surfaces ; Ru(0001) ; Energy ; Intact
WOS研究方向Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目Chemistry, Physical ; Electrochemistry ; Energy & Fuels
项目资助者National Natural Science Foundation of China(21376013)
WOS记录号WOS:000371654800011
引用统计
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.ipe.ac.cn/handle/122111/20693
专题研究所(批量导入)
通讯作者Huang, Shiping
作者单位1.Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing 100029, Peoples R China
3.Nanjing Univ Sci & Technol, Sch Mat Sci & Technol, Nanjing 210094, Jiangsu, Peoples R China
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GB/T 7714
Cheng, Ping,Yang, Yongpeng,Ahmad, Nouman,et al. Ru-55 nanoparticles catalyze the dissociation of H2O monomer and dimer to produce hydrogen: A comparative DFT study[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2016,41(6):3844-3853.
APA Cheng, Ping,Yang, Yongpeng,Ahmad, Nouman,Zhang, Shengli,&Huang, Shiping.(2016).Ru-55 nanoparticles catalyze the dissociation of H2O monomer and dimer to produce hydrogen: A comparative DFT study.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,41(6),3844-3853.
MLA Cheng, Ping,et al."Ru-55 nanoparticles catalyze the dissociation of H2O monomer and dimer to produce hydrogen: A comparative DFT study".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 41.6(2016):3844-3853.
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