Ru-55 nanoparticles catalyze the dissociation of H2O monomer and dimer to produce hydrogen: A comparative DFT study

CORC > 过程工程研究所 > 中国科学院过程工程研究所 > 研究所（批量导入）

	Ru-55 nanoparticles catalyze the dissociation of H2O monomer and dimer to produce hydrogen: A comparative DFT study
	Cheng, Ping 1; Yang, Yongpeng 1; Ahmad, Nouman 2; Zhang, Shengli 3; Huang, Shiping 1
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2016-02-19
卷号	41 期号:6 页码:3844-3853
关键词	Ru-55 nanoparticle Dissociation of H2O H2O dimer DFT calculation
ISSN号	0360-3199
通讯作者	Huang, SP (reprint author), Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China.
英文摘要	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.
学科主题	Chemistry, Physical ; Electrochemistry ; Energy & Fuels ; Chemistry ; Electrochemistry ; Energy & Fuels
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
研究领域[WOS]	Chemistry ; Electrochemistry ; Energy & Fuels
关键词[WOS]	WATER-ADSORPTION ; METAL-SURFACES ; FUNDAMENTAL-ASPECTS ; SOLID-SURFACES ; RU(0001) ; ENERGY ; INTACT
收录类别	SCI
原文出处	PERGAMON-ELSEVIER SCIENCE LTD
语种	英语
WOS记录号	WOS:000371654800011
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/20693]
专题	过程工程研究所_研究所（批量导入）
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
推荐引用方式 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.