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English: Technological advances in oil and gas well stimulation over the past decade now allow for the production of natural gas from shale gas trapped in rock formations underground. With the sudden increase in the availability of shale gas, scientists have regained interest in carbon–hydrogen (C–H) activation, the process of breaking C–H bonds from gases such as methane to form chains of hydrocarbons that can be used as fuel.

But scientists are a long way from gleaning these fuels from shale gas—most catalysts for C–H activation break off too many hydrogen atoms, leaving behind an unwanted carbon solid called coke.

Desiring a metal alloy that would function as a catalyst for C–H activation while remaining coke-resistant, a team led by Charles Sykes at Tufts University conceived of an alloy made from the reactive metal platinum and the inert metal copper. In a series of laboratory experiments, Sykes’ team looked at pure copper, pure platinum, and a platinum–copper single-atom alloy (SAA) to determine each material’s interactions with methane-derived hydrocarbons, molecules that are found naturally in shale gas. The team discovered that the platinum–copper SAA was resistant to coking.

Following this discovery, the Multiscale Computational Catalysis & Materials Science group led by Michail Stamatakis at the University College London used the high-performance computing (HPC) resources at the Oak Ridge Leadership Computing Facility (OLCF) to unmask details of the experiments via simulations. Matthew Darby, a postdoctorate at the time and now recipient of the UK’s Engineering and Physical Science Research Council doctoral prize working in the Stamatakis group, performed the calculations for the project.

Image Credit: Michail Stamatakis, UCL

+ Read the full story: www.olcf.ornl.gov/2018/08/07/transforming-gas-into-fuels-...