TY - JOUR
T1 - Adsorption of thiophene on transition metal atoms (Co, Ni and Mo) modified Al20O30 clusters
T2 - DFT approaches
AU - Zheng, Xiaozhen
AU - Zhang, Yonghong
AU - Huang, Shiping
AU - Liu, Hui
AU - Wang, Peng
AU - Tian, Huiping
N1 - Funding Information:
This study is supported by the National Natural Science Foundation of China (Grant 20876005 and 21076007 ) and the National Basic Research Program of China (Grant No. 2010CB732301 ). This project or paper is supported by “Chemical Grid Project” of Beijing University of Chemical Technology.
PY - 2012/1/1
Y1 - 2012/1/1
N2 - Transition metal atoms (Co, Ni and Mo) modified alumina are of interest in hydrodesulfurization catalysis. In this study, full geometry optimization, bonding characters, electronic structures and vibrational analysis for thiophene adsorption on MAl20O30 (M=Co, Ni and Mo) clusters are carried out by density functional theory method. The impurity of transition metal atoms promotes the activity of catalyst by an elongation of the SC bond in all thiophene adsorption modes. The bonding characteristics analysis, based on the values of charge transfer and molecular orbital pictures for different adsorption modes, indicates that π-backdonation exists for η2 and η5 bonding modes. In addition, compared with the vibrational frequencies of free thiophene, the ν(CC)sym bands for η5 bonding mode are shifted to lower wavenumbers, which is consistent with experimental results.
AB - Transition metal atoms (Co, Ni and Mo) modified alumina are of interest in hydrodesulfurization catalysis. In this study, full geometry optimization, bonding characters, electronic structures and vibrational analysis for thiophene adsorption on MAl20O30 (M=Co, Ni and Mo) clusters are carried out by density functional theory method. The impurity of transition metal atoms promotes the activity of catalyst by an elongation of the SC bond in all thiophene adsorption modes. The bonding characteristics analysis, based on the values of charge transfer and molecular orbital pictures for different adsorption modes, indicates that π-backdonation exists for η2 and η5 bonding modes. In addition, compared with the vibrational frequencies of free thiophene, the ν(CC)sym bands for η5 bonding mode are shifted to lower wavenumbers, which is consistent with experimental results.
KW - Density functional theory
KW - Electronic structure
KW - Thiophene
KW - Transition metal atoms modified alumina clusters
KW - Vibrational frequencies
UR - https://www.scopus.com/pages/publications/84555223676
U2 - 10.1016/j.comptc.2011.10.016
DO - 10.1016/j.comptc.2011.10.016
M3 - Article
AN - SCOPUS:84555223676
SN - 2210-271X
VL - 979
SP - 64
EP - 72
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -