Adsorption of O Atom on Cr (100), (110), (111), and (211) Surfaces: An 5-Parameter Morse Potential Method Study

Bulletin of the Korean chemical society

Tao Liu¹  Ling-Li Han¹ 

关键词: O-Cr system;    5-MP;    Surfaces;    Adsorption;    Frequency;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The 5-parameter Morse potential (5-MP) method for the interaction between O atom and Cr surfaces is constructed in the present work. The adsorption of O on Cr (100), (110), (111), and (211) surfaces are studied with 5-MP in detail. The fourfold hollow site of the Cr (100) surface is favored for O atom. On Cr (110), quasithreefold site is favored with the parallel frequencies (the frequencies of O atom paralleling the metal surface) of 342 and 538 cm−1, and perpendicular frequency (the frequency of O atom perpendicular to the metal surface) at 526 cm−1. On Cr (111), the most favored mode for O atom is found to be the quasi-threefold site with the perpendicular frequency at 553 cm−1 and the parallel frequencies at 253 and 399 cm−1. According to our calculation results, we speculate the most preferred mode for O adsorption on Cr (211) surface is the quasithreefold site with the perpendicular frequency at 583 cm−1 and the parallel frequencies at 449 and 185 cm−1.

【 授权许可】

Unknown