Materials informatics of methane activation by the surface of binary alloy.

Abstract

The method of searching for alloy catalysts for direct methane conversion is developed. In order to create more realistic model, the composition and structures of the alloys were selected on the basis of the enthalpy of formation, and the surfaces were determined by using surface energy obtained with DFT calculations. Some regression models for prediction of two conditions necessary for the direct methane conversion, selectivity to suppress the undesired reactions and high reactivity to cleave the strong C-H bond of methane, were built by partial least squares (PLS) method.