Selective hydrogen production at platinum surfaces investigated by the Quantum Monte Carlo approach to chemical reactions

Abstract: The present letter describes an atomic scale investigation of a chemical reaction for selective hydrogen production. This clean fuel is a sustainable energy source. Because electron transfer is the key to such reactions, accurate methods based on quantum theory are used. The reaction between water and carbon monoxide has been used industrially with metal catalysts, usually Platinum. There is a considerable economic and environmental challenge underpinning this application of a fundamental process limited by bond dissociation. That is the process often limiting reaction rates for industrial catalysis. Most mainstream quantum approaches fail to greater or lesser degree in the description of bond dissociation. The present work presents a promising alternative: the initial analysis of a considerable mass of statistical data generated by the atomic-scale Quantum Monte Carlo method to very stringent statistical accuracy for essential information on the hydrogen production via the water-gas shift reaction with platinum catalyst. This is encouraging for establishing less well-known benchmark values of industrial reaction barriers on Pt(111).