Hydrogen diffusion on Fe surface and into subsurface from first principles
文献类型：期刊论文
| 作者 | Chen, Jun2,3; Liang, Tianshui1; Shen, Xiangjian1; Sun, Y. M.4 |
| 刊名 | SURFACE SCIENCE
 |
| 出版日期 | 2016-12-01 |
| 卷号 | 654页码:48-55 |
| ISSN号 | 0039-6028 |
| DOI | 10.1016/j.susc.2016.08.005 |
| 文献子类 | Article |
| 英文摘要 | The chemisorption of atomic hydrogen on metal surface and into subsurface is of great importance to understand the fundamental diffusion mechanism in heterogenous catalysis and hydrogen-induced embrittlement. Using spin-polarized density functional theory, we show that hydrogen prefers the quasi four-fold hollow site near typical Hollow site on Fe(110) and that four-fold hollow site on Fe(100). A very weak stir face reconstruction effect induced by hydrogen coverage is reported. Two three-dimensional (3D) potential energy surfaces (PESs) are constructed for modelling hydrogen diffusion on Fe surface and into subsurface by interpolating ab initio energy points (similar to 1200 for each surface). We appraise the accuracy of PES and plot some contours of potential energies at different adsorption heights including the important subsurface regions. Furthermore, possible minimum energy pathways for hydrogen diffusion on Fe surface and into subsurface are searched out based on these 3D PESs using a mesh method. These pathways are in good agreement with those obtained from the nudged elastic band method. Some trapping regions into subsurface for hydrogen chemisorption are shown and the diffusion coefficient is estimated by classical transition state theory. (C) 2016 Elsevier B.V. All rights reserved. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; REACTIVE FORCE-FIELDS ; WAVE BASIS-SET ; DISSOCIATIVE ADSORPTION ; CHEMICAL-REACTIONS ; FE(110) ; CHEMISORPTION ; DYNAMICS ; SYSTEM ; NI(111) |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000396297900007 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169286]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Shen, Xiangjian |
| 作者单位 | 1.Zhengzhou Univ, Sch Chem Engn & Energy, Res Ctr Heterogeneous Catalysis & Engn Sci, Zhengzhou 450001, Peoples R China 2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Ctr Theoret Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 4.Jiangsu Univ Technol, Sch Math & Phys, Changzhou 213001, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Jun,Liang, Tianshui,Shen, Xiangjian,et al. Hydrogen diffusion on Fe surface and into subsurface from first principles[J]. SURFACE SCIENCE,2016,654:48-55. |
| APA | Chen, Jun,Liang, Tianshui,Shen, Xiangjian,&Sun, Y. M..(2016).Hydrogen diffusion on Fe surface and into subsurface from first principles.SURFACE SCIENCE,654,48-55. |
| MLA | Chen, Jun,et al."Hydrogen diffusion on Fe surface and into subsurface from first principles".SURFACE SCIENCE 654(2016):48-55. |
入库方式： OAI收割
来源：大连化学物理研究所
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