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The yardstick of new first-principles approaches to key points on reactionpaths at metal surfaces is chemical accuracy compared to reliable experiment.By this we mean that such values as the activation barrier are required towithin 1 kcal/mol. Quantum Monte Carlo (QMC) is a promising (albeit lengthy)first-principles method for this and we are now beyond the dawn of QMCbenchmarks for these systems, since hydrogen dissociation on Cu(111) has beenstudied with quite adequate accuracy in two improving QMC studies Hoggan ArXiv2015, K. Doblhoff-Deir et al JCTC (2017).  Pt and Cu require the use of pseudo-potentials in these calculations and weshow that those of Pt are less problematic than those for Cu, particularly forQMC work.  In this letter, we determine the activation barrier to hydrogen dissociationon Pt(111) using the bridging geometry. This is found to agree to better thanchemical accuracy with recent Specific Reaction Parameter (SRP-DFT) work, whichis itself within chemical accuracy of measurement (Kroes et al Cplett 2017).  The results suggest the dissociation barrier for hydrogen on Pt(111) is closeto 5.4 (QMC) and 6.2 (SRP-DFT) kcal/mol with a QMC standard error of 1.08kcal/mol.  This is encouraging for establishing less well-known benchmark values ofindustrial reaction barriers on Pt(111).

Quantum Monte Carlo calculation of the bridge reaction barrier to hydrogen dissociation on Pt(111)