Effect of gold subsurface layer on the surface activity and segregation in Pt/Au/Pt{sub 3}M (where M = 3d transition metals) alloy catalyst from first-principles

The effect of a subsurface hetero layer (thin gold) on the activity and stability of Pt skin surface in Pt{sub 3}M system (M = 3d transition metals) is investigated using the spin-polarized density functional theory calculation. First, we find that the heterometallic interaction between the Pt skin...

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Veröffentlicht in:	The Journal of chemical physics 2015-01, Vol.142 (3)
Hauptverfasser:	Kim, Chang-Eun, Global E3 Institute and Department of Materials Science and Engineering, Yonsei University, 120-749 Seoul, Lim, Dong-Hee, Department of Environmental Engineering, Chungbuk National University, 1 Chungdae-ro, Seowon-Gu, Cheongju, Chungbuk 362-763, Jang, Jong Hyun, Kim, Hyoung Juhn, Yoon, Sung Pil, Han, Jonghee, Nam, Suk Woo, Hong, Seong-Ahn, Department of Advanced Materials Chemistry, Korea University, Sejong-city 339-700, Soon, Aloysius, Ham, Hyung Chul, Clean Energy and Chemical Engineering, University of Science and Technology
Format:	Artikel
Sprache:	eng
Schlagworte:	ATOMS CATALYSTS COMPARATIVE EVALUATIONS D STATES DENSITY FUNCTIONAL METHOD DENSITY OF STATES ELECTRON TRANSFER ELECTRONIC STRUCTURE FERMI LEVEL GOLD HARDNESS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY LAYERS PLATINUM PLATINUM ALLOYS POLARIZATION SEGREGATION SPIN ORIENTATION STRAINS TRANSITION ELEMENT ALLOYS WEAR RESISTANCE
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