CMSP Seminar (Atomistic Simulation Seminar Series): Nuclear quantum effects on the structural properties of Pt/water interface: Coupling QMMM with PIMD
Starts 13 Jul 2022 11:00
Ends 13 Jul 2022 12:00
Central European Time
Luigi Stasi Seminar Room (Leonardo Building) + Zoom
Prasenjit Ghosh (IISER, Pune, India)
Understanding metal water interfaces is of utmost importance from the perspective of developing new catalysts for hydrogen evolution reaction from water splitting. Further, the presence of light protons and the H-bond network of water necessitates the incorporation of nuclear quantum effects in these systems. However, computational studies of these systems are challenging due to the large system sizes necessary to make realistic models and the necessity to perform simulations for long time scales. In this talk, I will discuss our recent efforts to mitigate these challenges by developing a computational framework where quantum mechanics molecular mechanics based simulations have been coupled with path integral molecular dynamics. In particular, I will discuss some recent results from our ongoing studies of the Pt-water interface.