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Hydrogen production as a clean, sustainable replacement for fossil fuels isgathering pace. Doubling the capacity of Paris-CDG airport has been halted,even with the upcoming Olympic Games, until hydrogen powered planes can beused. It is thus timely to work on catalytic selective hydrogen production andoptimise catalyst structure. Over 90 % of all chemical manufacture uses a solidcatalyst. This work describes adsorption of carbon-monoxide (CO) on platinumthin films, supported by cheap Al(111). CO reacts with water to producehydrogen (water-gas shift). Quantum Monte Carlo methods are the only onesaccurate enough to investigate the early steps of this catalysed reaction atclose-packed Pt/Al(111).  Many chemical reactions involve bond-dissociation. This process is often thekey to rate-limiting reaction steps at solid surfaces. Since bond-breaking ispoorly described by Hartree-Fock and DFT methods, our embedded active siteapproach is used This work demonstrates a novel Quantum Monte Carlo (QMC)methodology.  The water-gas shift reaction step studied is water addition to COpre-adsorbed on a Pt-monolayer supported by Al(111). The water molecule is onlypartially dissociated. Its oxygen atom binds to CO giving adsorbed COOH andPt-H. This concerted addition is rate-limiting. In subsequent steps, theadsorbed formate species (with acidic hydrogen) decomposes to carbon dioxideand, after proton migration to Pt-H, the clean product H$_2$ is obtained.  The QMC activation barrier found is 64.8 $\pm$ 1.5 kJ/mol. Thus, QMC is shownto be encouraging for investigating similar catalytic systems.

Quantum Monte Carlo method for metal-film catalysis: water addition to carbon monoxide adsorbed on Pt/Al(111), a route to hydrogen