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Multiscale atomistic modelling applied to materials design and heterogeneous catalysis

As consumer desire for affordable, clean, renewable energy continues to grow, heterogeneous catalysis is vital to ensure environmental viability. Many efficient heterogeneous catalysts have been produced experimentally but in situ and in operando characterisation of reaction mechanisms and/or active catalytic properties remains difficult; thus, computational chemistry is an important complementary tool for obtaining molecular level reaction insight, and, more recently, for the prediction of new, better catalysts though intelligent materials design. In this talk, I present our recent efforts to extend and apply computational chemistry for modelling heterogeneous catalysis at the atomic scale, [1,2] with an emphasis on characterising the underlying material properties, elucidating catalytic mechanisms, and understanding the effects of reaction environments. The industrially-relevant reactions considered include photocatalytic H2 production [3,4] and the methanol-to-hydrocarbon (MTH) process. [5,6]

[1] Daniel Berger et al., J. Chem. Phys. (2014), 141 (2), 024105

[2] You Lu et al., J. Chem. Theo. Comp. (2019), 15 (2), 1317

[3] David O. Scanlon et al., Nature Mater. (2013), 12 (9), 798

[4] Ren Su et al., ACS Nano (2014), 8 (4), 3490

[5] Alexander O’Malley et al., Faraday Discuss. (2016), 188, 235

[6] Stefan Nastase et al., Phys. Chem. Chem. Phys. (2019), 21 (5), 2639