The development of variable catalysts to promote the activation of methane and control the conversion selectivity has long been a challenge in catalysis. One of the obstacles is the lacking in fundamental understanding of reaction network due to the complexity. Here, the mechanistic study of methane activation to carbon monoxide and/or methanol on metal/oxide, oxide/oxide and metal phosphides will be presented using combined Density Functional Theory and kinetic Monte Carlo simulation. Our results not only provide new insight into the mechanism and active sites, but also highlight the importance of confined active site in tuning the binding of intermediates and promoting the catalytic performance.

Methane activation on metal oxide catalysts: Importance of site confinement

255th National Meeting (2018)

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