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Citation: Wang Ze-Xin, Chen Shou-Gang, Qiao Qing-An, Zhang Wen-Xia. Adsorption Dynamics of Oxygen Atom and Hydroxyl Radical on Low Index Nickel Surfaces[J]. Acta Physico-Chimica Sinica, ;2001, 17(11): 1006-1012. doi: 10.3866/PKU.WHXB20011110 shu

Adsorption Dynamics of Oxygen Atom and Hydroxyl Radical on Low Index Nickel Surfaces

1.
Department of Chemistry,Shandong Normal University,Jinan　250014;College of Materials and Engineering,Shandong University，Jinan　250061

Received Date: 28 May 2001
Available Online: 15 November 2001

The interactional potential of O－Ni surface system was simulated by means of the 5-parameter.Morse potential,the adsorptive characteristics of an oxygen atom on low index nickel surface.An extended LEPS potential for the OH－Ni surface system was constructed.Data of adsorption sites,adsorption geometry,binding energy and eigenvibration etc.were obtained.These results show that high-symmetry sites are the most stable sites for OH perpendicular adsorption.Adsorption energies for OH perpendicular adsorption are 109.45 kJ•mol－1 at 4-fold hollow site on Ni (100),96.00 kJ•mol－1 at 3-fold hollow site on Ni (111).However,there are two adsorptive sites on Ni(110):one is the perpendicular adsorption at long-bridge site with adsorptive energy 99.38 kJ•mol－1 ;the other is a 14° inclined from the surface normal at phoney 3-fold site on Ni (110) with adsorptive energy 96.98 kJ•mol－1,the calculated results are in od agreement with the experimental ones.
- Adsorption;O－Ni surface system;OH－Ni surface system;Potential energy surface
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沈阳化工大学材料科学与工程学院沈阳 110142

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