Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications

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	Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications
	Hofmann, Timo ; Yu, Ted H. ; Folse, Michael ; Weinhardt, Lothar ; Baer, Marcus ; Zhang, Yufeng ; Merinov, Boris V. ; Myers, Deborah J. ; Goddard, William A., III ; Heske, Clemens ; Zhang Y(张宇)
刊名	http://dx.doi.org/10.1021/jp303276z
	2012-11-15
关键词	OXYGEN REDUCTION REACTION X-RAY PHOTOEMISSION PALLADIUM ALLOY ELECTROCATALYSTS PHOTOIONIZATION CROSS-SECTIONS SURFACE ELECTRONIC-STRUCTURE DENSITY-FUNCTIONAL THEORY SINGLE-CRYSTAL SURFACES MEAN FREE PATHS VALENCE BANDS NOBLE-METALS
英文摘要	U.S. Department of Energy [DE-AC02-06CH11357]; ANL [7F-01041, 7F-01321]; Impuls- und Vernetzungsfonds of the Helmholtz-Association [VH-NG-423]; The valence band structures (VBS) of eight transition metals (Fe, Co, Ni, Cu, Pd, Ag, Pt, Au) were investigated by photoelectron spectroscopy (PES) using He I, He II, and monochromatized Al K alpha excitation. The influence of final states, photoionization cross-section, and adsorption of residual gas molecules in an ultrahigh vacuum environment are discussed in terms of their impact on the VBS. We find that VBSs recorded with monochromatized Al K alpha radiation are most closely comparable to the ground state density of states (DOS) derived from quantum mechanics calculations. We use the Al K alpha excited PES measurements to correct the energy scale of the calculated ground state DOS to approximate the "true" ground state d-band structure. Finally, we use this data to test the d-band center model commonly used to predict the electronic-property/catalytic-activity.relationship of metals We find that a simple continuous dependence of activity on d-band center position is not supported by our results (both experimentally and computationally).
语种	英语
出版者	J PHYS CHEM C
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/87727]
专题	海洋环境－已发表论文
推荐引用方式 GB/T 7714	Hofmann, Timo,Yu, Ted H.,Folse, Michael,et al. Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications[J]. http://dx.doi.org/10.1021/jp303276z,2012.
APA	Hofmann, Timo.,Yu, Ted H..,Folse, Michael.,Weinhardt, Lothar.,Baer, Marcus.,...&张宇.(2012).Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications.http://dx.doi.org/10.1021/jp303276z.
MLA	Hofmann, Timo,et al."Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications".http://dx.doi.org/10.1021/jp303276z (2012).