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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
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
