Methane Activation and Coupling Pathways on Ni2P Catalyst

The direct catalytic conversion of methane (CH4) to higher hydrocarbons has attracted considerable attention in recent years because the increasing supply natural gas. Efficient and selective value-added products, however, remains a major challenge. Recent studies have shown that incorporation phosphorus atoms transition metals improves their selectivity resistance coke formation for many reactions. In this work, we report density function theory-based investigation activation C2 product on Ni2P(001). Our results indicate that, despite lower reactivity Ni2P relative Ni, addition hinders excessive dehydrogenation CH* C* species, thus reducing carbon deposition surface. CH3* CH2* moieties, instead, are more likely be most abundant surface intermediates once initial C–H bond is activated with barrier 246 kJ mol−1. ethylene from 2CH2* facile 56 mol−1, which consistent prior experimental studies. Collectively, these findings suggest may an attractive catalyst ethylene.