Adsorption of methanol and atomic oxygen on the Pt(100) surface: a first-principles periodic density functional theory study

被引:10
|
作者
Moussounda, P. S. [1 ]
Haroun, M. F. [2 ]
Legare, P. [2 ]
机构
[1] Univ Marien Ngouabi, Fac Sci, Dept Phys, Grp Simulat Numer Magnetisme & Catalyse, BP 69, Brazzaville, Rep Congo
[2] Univ Strasbourg, CNRS, ECPM, LMSPC,UMR 7515, F-67087 Strasbourg 2, France
关键词
PT(111) SURFACE; DECOMPOSITION; CHEMISORPTION; CO; DISSOCIATION; SPECTROSCOPY; DESORPTION; ENERGETICS; OXIDATION; METALS;
D O I
10.1088/0031-8949/81/04/045603
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Adsorption of methanol and atomic oxygen at three sites (top, bridge and hollow) on the Pt(100) surface has been investigated by the density functional theory (DFT) method at the generalized gradient approximation (GGA-PW91) level. Methanol can be molecularly adsorbed via its oxygen atom. At 25% surface coverage, methanol adsorption at the hollow site is favoured over that at the top and bridge sites. Calculations of oxygen atomic adsorption were performed in a wide range of coverages. The most favoured adsorption site for atomic oxygen on the Pt(100) surface is the bridge site at all coverages (from 0.25 to 1 ML). At an oxygen surface coverage of 0.25 ML, the calculated adsorption energies are in good agreement with the experimental observations and the previous theoretical calculations.
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页数:5
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