Prace Call: 17th
ID: 2018184349, Leader: Philip Hoggan
Affiliation: Institut Pascal, FR
Research Field: Chemical Sciences and Materials
Collaborators: Neil Drummond Lancaster University UK , Tapio Rantala Tampere University of Technology FI , Christine Robert-Goumet Institut Pascal FR , Guillaume Monier Institut Pascal FR , Rejesh Sharma Institut Pascal FR
Resource Awarded: 41.6 Mil. core hours on Joliot Curie - KNL
Production runs on this project would efficiently use any of the supercomputers in this PRACE call. This project can only run in production on Tier-0 machines since it employs Quantum Monte Carlo (QMC) methods for a heterogeneous catalyst. The solid is platinum, with an exposed compact Pt(111) face. The reaction investigated is selective production of hydrogen as a source of sustainable energy (clean fuel). The water-gas shift equilibrium is shifted towards the hydrogen product by co-adsorbing water and carbon-monoxide on the Pt(111) face. This reaction can only be investigated theoretically by QMC, because it involves drastic changes in electron correlation and activation barriers are quite low and required to within 1 kcal/mol (0.043 eV). The QMC methodology for this system is now mature and two mechanisms: one limited by water dissociation and the other limited by concerted formation of adsorbed formate species have been the topic of our preliminary publication on this topic (ACS Symp. 1234 (2016).p77) . Now, with vastly improved methodology the proposal is ready for production on a scale only available through PRACE (see some software improvements, below).