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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
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume41Issue:6Pages:3844-3853
Abstract

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.

KeywordRu-55 Nanoparticle Dissociation Of H2o H2o Dimer Dft Calculation
SubtypeArticle
Subject AreaChemistry, Physical ; Electrochemistry ; Energy & Fuels ; Chemistry ; Electrochemistry ; Energy & Fuels
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1016/j.ijhydene.2016.01.017
URL查看原文
Indexed BySCI
Language英语
WOS KeywordWater-adsorption ; Metal-surfaces ; Fundamental-aspects ; Solid-surfaces ; Ru(0001) ; Energy ; Intact
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
Funding OrganizationNational Natural Science Foundation of China(21376013)
WOS IDWOS:000371654800011
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/20693
Collection研究所(批量导入)
Corresponding AuthorHuang, Shiping
Affiliation1.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
Recommended Citation
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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