| DOI: | 10.2172/1044174
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| 报告号: | NETL-PUB-25
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| 报告题名: | Computational studies of experimentally observed structures of sulfur on metal surfaces |
| 作者: | Lee Slater
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| 出版年: | 2011
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| 发表日期: | 2011-09-01
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| 国家: | 美国
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| 语种: | 英语
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| 中文主题词: | 硫磺
; 金属
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| 主题词: | SULFUR
; METALS
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| 英文摘要: | First-principles electronic structure calculations were carried out to examine the experimentally observed structures of sulfur on close packed surfaces of a number of important metals - Ag(111), Cu(111), Ni(111), Pt(111), Rh(111), Re(0001) and Ru(0001). At low coverages ({le} 1/3 ML), the prediction is consistent with the typical pattern of preferred sulfur occupancy of threefold hollow sites, notably the fcc site on the (111) surfaces and the hcp site on the (0001) surfaces. Theoretical confirmation for the existence of pure sulfur overlayer phases on Pt(111), Rh(111), Re(0001) and Ru(0001) at higher coverages (> 1/3 ML) was provided. For the ({radical}7 x {radical}7) phase seen on Ag(111), the most preferred structure identified for adsorbed S trimer consists of an S atom on the top site bonded to two S atoms situated on the nearest neighbor off-bridge site positions. Among the different densely packed mixed sulfur-metal overlayer models suggested for the ({radical}7 x {radical}7) phase on Cu(111), the structure which consists of metal and S atoms in a hexagonal-like arrangement on the top substrate was found to be the most energetically favorable. For the (5{radical}3 x 2) phase on Ni(111), the calculations confirm the existence of clock-reconstructed top layer metal atoms onto which sulfur atoms are adsorbed. |
| URL: | http://www.osti.gov/scitech/servlets/purl/1044174
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| Citation statistics: |
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| 资源类型: | 研究报告
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/40385
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| Appears in Collections: | 过去全球变化的重建
影响、适应和脆弱性
科学计划与规划
气候变化与战略
全球变化的国际研究计划
气候减缓与适应
气候变化事实与影响
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| 1044174.doc（2364KB） | 研究报告 | -- | 开放获取 | | View
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| Recommended Citation: | |
Lee Slater. Computational studies of experimentally observed structures of sulfur on metal surfaces. 2011-01-01.
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