화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.11, 3006-3009, 1994
Theoretical-Study of Methane Activation by Re, Os, Ir, and Pt
The activation of methane C-H bonds by the third-row transition metal atoms Re, Os, Ir, and Pt has been studied using relativistic effective core potentials (RECPs) and electron correlation. Activation and reaction energies are calculated and compared to earlier results on dissociation of H-2 on the same atoms and of CH4 and H-2 on first- and second-row transition metal atoms.