Septia Eka Marsha Putra, Yoshitada Morikawa, Ikutaro Hamada
By means of the van der Waals density functional and quasi-harmonic approximation, we predict that the adsorption potential energies of CD4 on various fcc metal (1 1 1) surfaces are shallower than those of CH4, whereas the equilibrium distances from the surface are larger. This isotope effect originates from the softening of the C[sbnd]H bond pointing toward the surface, leading to the significant lowering of its vibrational frequency and hence the large zero-point energy difference between CH4 and CD4. The C[sbnd]H bond softening is attributed to the hybridization of the lowest unoccupied molecular orbital with the substrate state. © 2021 Elsevier B.V.
Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka, 565-0871, Japan; Department of Engineering Physics, Institut Teknologi Sumatera, Jalan Terusan Ryacudu, Way Hui, Jati Agung, South Lampung, 35365, Indonesia; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Goryo-Ohara, Nishikyou-ku, Katsura, Kyoto, 615-8245, Japan; Research Center for Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka, 565-0871, Japan
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