Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (11): 1006-1012.doi: 10.3866/PKU.WHXB20011110

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

Wang Ze-Xin;Chen Shou-Gang;Qiao Qing-An;Zhang Wen-Xia   

  1. Department of Chemistry,Shandong Normal University,Jinan 250014;College of Materials and Engineering,Shandong University,Jinan 250061
  • Received:2001-05-28 Revised:2001-08-10 Published:2001-11-15
  • Contact: Wang Ze-Xin

Abstract: 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 good agreement with the experimental ones.

Key words: Adsorption, O-Ni surface system, OH-Ni surface system, Potential energy surface