Natural gas which mainly consists of Methane is a major byproduct in oil drilling. Due to the non-polar nature of methane, it has a very low boiling point making it extremely difficult to store at room temperature. Since it’s hard to store, flaring of methane is a common practice in the petroleum industry. Apart from flaring, methane leakage is also a major problem. All these problems will be alleviated if there is an industrial scale conversion of methane to methanol or dimethyl ether or any other organic compound which can easily be stored at room temperature. The main issue with methane partial oxidation is that bond dissociation energy for the first C-H bond is higher compared to breaking subsequent C-H bonds making it harder to control C-H bond dissociations. We hypothesize that by using single atom alloys (SAAs) we can achieve this goal by limiting the surface active sites. SAAs consist of alloys of a noble metal and a reactive metal with very low concentrations of reactive metals. In this work, density functional theory (DFT) and nudged elastic band (NEB) calculations are used to understand the thermodynamics and kinetics of various catalyst materials. By using the binding energies of reaction intermediates on various transition metals and linear scaling relationships, volcano plots are constructed to identify the alloy combinations with highest activity. We found that Pd-Au and Pd-Ag are very good SAA candidates for methane selective oxidation.

Theory guided design of bimetallic catalysts for methane selective oxidation

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.