Structure‐sensitivity of CH₃ dissociation on Ni(100)from first‐principles calculations

Abstract

First-principles calculations are performed to explore the CH 3 dissociation on Ni(100). The CH 2 species bind most strongly to the hollow site with two C-H bonds pointing toward the neighboring surface Ni atoms. Through the calculations of local density of states (LDOSs) and partial charge density, the C-H-Ni three-center bond is regarded as the key factor determining the CH 3 adsorption. The CH 3 dissociation on Ni(100) is investigated along two different reaction pathways. After zero-point energy (ZPE) correction considered, the energy barriers for the CH 3 dehydrogenation are calculated to be 0.46 and 0.54 eV. Because these barriers are much lower than that for the CH 3 dissociation on Ni(111), the CH 3 dehydrogenation is found to be structure-sensitive. 