TY - JOUR
T1 - A density functional study of CO2 adsorption on the (100) face of Cu(9,4,1) cluster model
AU - Au, C. T.
AU - Chen, M. D.
N1 - Funding Information:
This work was supported by the Faculty Research Grant (FRG/95-96/II-07) of the Hong Kong Baptist University. CTA wants to thank the Xiamen University for a Visiting Professorship. We thank Prof. Liao Meng Sheng for his valuable comments.
PY - 1997/10/31
Y1 - 1997/10/31
N2 - The adsorption modes of inert CO2 on the (100) face of Cu(9,4,1) cluster model have been studies by the Slater DFT code of the Amsterdam density functional (ADF) program. The side-on adsorption mode with near linear CO2 lying at the short bridge site has the highest binding energy of 26.31 kJ mol-1. The binding energies of CO2 in similar geometry on the cross bridge, hollow, and on-top sites vary from 19.66 to 21.8 kJ mol-1. The investigation also revealed that a number of CO2 bent modes with O-C-O angles equal to ≈ 150° can coordinate with the surface with binding energies ranging from 9.66 to 23.56 kJ mol-1. Further calculations indicated that to cause the CO2 molecule to bend to ≈ 150°, there is negative charge transferred from the copper cluster to the CO2 molecule.
AB - The adsorption modes of inert CO2 on the (100) face of Cu(9,4,1) cluster model have been studies by the Slater DFT code of the Amsterdam density functional (ADF) program. The side-on adsorption mode with near linear CO2 lying at the short bridge site has the highest binding energy of 26.31 kJ mol-1. The binding energies of CO2 in similar geometry on the cross bridge, hollow, and on-top sites vary from 19.66 to 21.8 kJ mol-1. The investigation also revealed that a number of CO2 bent modes with O-C-O angles equal to ≈ 150° can coordinate with the surface with binding energies ranging from 9.66 to 23.56 kJ mol-1. Further calculations indicated that to cause the CO2 molecule to bend to ≈ 150°, there is negative charge transferred from the copper cluster to the CO2 molecule.
UR - http://www.scopus.com/inward/record.url?scp=0031592901&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(97)01032-4
DO - 10.1016/S0009-2614(97)01032-4
M3 - Journal article
AN - SCOPUS:0031592901
SN - 0009-2614
VL - 278
SP - 238
EP - 244
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -