NO在Rh(100),Rh(111)面上吸附与直接分解的密度泛函理论研究  

Density Functional Study of NO Adsorption and Direct Decomposition on Rh(100) and Rh(111) Surfaces

作　　者：涂学炎[1] 田凯[1] 戴树珊[1] 

机构地区：[1]云南大学化学与材料工程学院,昆明650091

出　　处：《高等学校化学学报》2005年第12期2354-2356,共3页Chemical Journal of Chinese Universities

基　　金：云南省自然科学基金(批准号:2004B0003M)资助

摘　　要：The chemisorption and direct decomposition of NO on Rh（100） and Rh（111） surfaces were studied by the density functional theory（DFT） with Dmol3 program.The calculation results show that for the Rh（100）surface,the bridge sites are found to be the preferred adsorption site,but for the Rh（111） surface,the three fold hollow（hcp） sites are found to be the most stable one;the transition states were confirmed for the direct decomposition of NO on Rh（100） and Rh（111） surfaces by successful transition state search,and the activation energy are 161.91 kJ/mol for Rh（100） and 183.72 kJ/mol for Rh（111）,respectively.The chemisorption and direct decomposition of NO on Rh（100） and Rh（ 111 ） surfaces were studied by the density functional theory （DFF） with Dmol program. The calculation results show that for the Rh（100） surface, the bridge sites are found to be the preferred adsorption site, but for the Rh（ 111 ） surface, the three fold hollow（hcp） sites are found to be the most stable one; the transition states were confirmed for the direct decomposition of NO on Rh（100） and Rh（ 111 ） surfaces by successful transition state search, and the activation energy are 161.91 k J/tool for Rh （100） and 183.72 kJ/mol for Rh （ 111 ）, respectively.

关 键 词：密度泛函理论 NO直接分解 Rh(100) Rh(111) 过渡态 

分 类 号：O641[理学—物理化学]