Catalyst informatics on methane activation on binary alloys

Abstract

Ni is mainly used in the methane steam reforming processes because of its high reactivity and low cost. The C-H cleavage of methane on Ni(111) surface was investigated by Blaylock et al. with DFT calculation. The strong C-H bond of methane is cleaved on the Ni surface, and further cleavage of C-H bonds leads to energetically stable CH* with low barriers. The CH* is converted into CO using H2O in the conventional process. If CH3* and CH2* lie in energy below CH* on an alloy surface, the direct conversion of methane into methanol, ethylene, etc. can be achieved because of the extended lifetime of the CH3* and CH2* intermediates. Based on this idea, we screened various binary alloys with DFT computations. We have found 6 kinds of binary alloys on which CH3* and CH2* are stable more than CH* so far.