Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends
authors Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
nationality International
journal JOURNAL OF PHYSICAL CHEMISTRY A
keywords GAS-SHIFT REACTION; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; LOW-TEMPERATURE; CATALYTIC-ACTIVITY; PARTICLE-SIZE; SUPPORTED CU; BASIS-SET; IN-SITU; METAL
abstract We report a comparative periodic density functional theory study of the reaction of water dissociation on five platinum surfaces, e.g., Pt(111) Pt(100), Pt(110), Pt(211), and Pt(321). These surfaces were chosen to study the surface structural effects in the reaction of water dissociation. It was found that water molecules adsorb stronger on surfaces presenting low coordinated atoms in the surface. In the cases of the stepped Pt(110) and kinked Pt(321) surfaces, the activation energy barriers are smaller than the adsorption energies for the water molecule on the corresponding surfaces. Therefore, the calculations suggest that the dissociation reaction will take place preferentially at corner or edge sites on platinum particles with the (110) orientation. The inclusion of the results obtained in this work in previous derived BEP relationships confirms that the adsorption energy of the reaction products arises as the most appropriate descriptor for water dissociation on transition metal surfaces.
publisher AMER CHEMICAL SOC
issn 1089-5639
year published 2014
volume 118
issue 31
beginning page 5832
ending page 5840
digital object identifier (doi) 10.1021/jp411500j
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000340222500013
link 24547954
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journal impact factor 2.836
5 year journal impact factor 2.642
category normalized journal impact factor percentile 58.457
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