First-principles calculation of core-level binding energy shift in surface chemical processes
文献类型：期刊论文
| 作者 | Zeng ZhenHua; Ma XiuFang; Ding WuChen; Li WeiXue1 |
| 刊名 | science china-chemistry
 |
| 出版日期 | 2010-02-01 |
| 卷号 | 53期号:2页码:402-410 |
| 关键词 | first principles core-level binding energy shift surface chemical processes |
| 产权排序 | 1;1 |
| 通讯作者 | 李微雪 |
| 英文摘要 | combined with third generation synchrotron radiation light sources, x-ray photoelectron spectroscopy (xps) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications in solid-gas interface chemistry. this paper reports the calculation of the core-level binding energy shifts (cls) using the first-principles density functional theory. the interplay between the cls calculations and xps measurements to uncover the structures, adsorption sites and chemical reactions in complex surface chemical processes are highlight. its application on clean low index (111) and vicinal transition metal surfaces, molecular adsorption in terms of sites and configuration, and reaction kinetics are domonstrated. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | density-functional theory ; ab-initio calculations ; state ; rh ; adsorption ; rh(111) ; pt(111) ; ethanol |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000276578900014 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/103275]  |
| 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 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zeng ZhenHua,Ma XiuFang,Ding WuChen,et al. First-principles calculation of core-level binding energy shift in surface chemical processes[J]. science china-chemistry,2010,53(2):402-410. |
| APA | Zeng ZhenHua,Ma XiuFang,Ding WuChen,&Li WeiXue.(2010).First-principles calculation of core-level binding energy shift in surface chemical processes.science china-chemistry,53(2),402-410. |
| MLA | Zeng ZhenHua,et al."First-principles calculation of core-level binding energy shift in surface chemical processes".science china-chemistry 53.2(2010):402-410. |
入库方式： OAI收割
来源：大连化学物理研究所
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