Scientists can predict and design single atom catalysts for important chemical reactions

Researchers at Tufts University, University College London (UCL), Cambridge University and University of California at Santa Barbara have demonstrated that a catalyst can indeed be an agent of change. In a study published today in Science, they used quantum chemical simulations run on supercomputers to predict a new catalyst architecture as well as its interactions with certain chemicals, and demonstrated in practice its ability to produce propylene—currently in short supply—which is critically needed in the manufacture of plastics, fabrics and other chemicals. The improvements have potential for highly efficient, "greener" chemistry with a lower carbon footprint.

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