Ru-55 nanoparticles catalyze the dissociation of H2O monomer and dimer to produce hydrogen: A comparative DFT study
文献类型：期刊论文
| 作者 | Cheng, Ping1; Yang, Yongpeng1; Ahmad, Nouman2; Zhang, Shengli3; Huang, Shiping1 |
| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 学科主题 | Chemistry, Physical ; Electrochemistry ; Energy & Fuels ; Chemistry ; Electrochemistry ; Energy & Fuels |
| 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 |
| 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. |
入库方式： OAI收割
来源：过程工程研究所
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