Computational studies of experimentally observed structures of sulfur on metal surfaces

doi:10.2172/1044174

GSTDTAP > 地球科学

DOI	10.2172/1044174
报告编号	NETL-PUB-25
来源ID	OSTI ID: 1044174
	Computational studies of experimentally observed structures of sulfur on metal surfaces
	Lee Slater
	2011-09-01
出版年	2011
语种	英语
国家	美国
领域	地球科学
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.
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来源平台	US Department of Energy (DOE)
引用统计
文献类型	科技报告
条目标识符	http://119.78.100.173/C666/handle/2XK7JSWQ/5229
专题	地球科学
推荐引用方式 GB/T 7714	Lee Slater. Computational studies of experimentally observed structures of sulfur on metal surfaces,2011.