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Quantum Monte Carlo method modeling supported metal catalysis: Ni(111) converting adsorbed formyl 'en route' to hydrogen. (arXiv:2212.01823v5 [cond-mat.mtrl-sci] UPDATED)

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Hydrogen production as a clean, sustainable replacement for fossil fuels is
gathering pace. Doubling the capacity of Paris-CDG airport has been halted,
even with the upcoming Olympic Games, until hydrogen-powered planes can be
used.


It is thus timely to work on catalytic selective hydrogen production and
optimise catalyst structure. Over 90 % of all chemical manufacture uses a solid
catalyst. This work describes the dissociation of a C-H bond in formyl
radicals, chemisorbed at Ni(111) that stabilises the ensuing Ni-H linkage. As
part of this mechanistic step, gaseous hydrogen is given off.


Many chemical reactions involve bond-dissociation. This process is often the
key to rate-limiting reaction steps at solid surfaces.


Since bond-breaking is poorly described by Hartree-Fock and DFT methods, our
embedded active site approach is used. This work demonstrates Quantum Monte
Carlo (QMC) methodology using a very simple monolayer Ni(111) surface model.

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