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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 11
BKCSDE 26(11)
November 20, 2005 

Adsorbed Carbon Formation and Carbon Hydrogenation for CO2 Methanation on the Ni(111) Surface: ASED-MO Study
Sang Joon Choe*, Hae Jin Kang, Su-Jin Kim, Sung-Bae Park, Dong Ho Park, Do Sung Huh
CO2 methanation, Carbon formation, Carbon hydrogenation
Using the ASED-MO (Atom Superposition and Electron Delocalization-Molecular Orbital) theory, we investigated carbon formation and carbon hydrogenation for CO2 methanation on the Ni (111) surface. For carbon formation mechanism, we calculated the following activation energies, 1.27 eV for CO2 dissociation, 2.97 eV for the CO, 1.93 eV for 2CO dissociation, respectively. For carbon methanation mechanism, we also calculated the following activation energies, 0.72 eV for methylidyne, 0.52 eV for methylene and 0.50 eV for methane, respectively. We found that the calculated activation energy of CO dissociation is higher than that of 2CO dissociation on the clean surface and base on these results that the CO dissociation step are the ratedetermining of the process. The C-H bond lengths of CH4 the intermediate complex are 1.21 A, 1.31 A for the C…H(1), and 2.82 A for the height, with angles of 105o for ∠ H(1)CH and 98o for H(1)CH(1).
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