Benchmarking Water Adsorption Energy on Pt(111) and Au(111) Surface by ab initio molecular dynamic (AIMD) Method
Mianle Xu a
a Technical University of Denmark, Department of Physics, Fysikvej, 312, Kongens Lyngby, Denmark
Proceedings of nanoGe Fall Meeting 2021 (NFM21)
#SolCat21. (Photo-)Electrocatalysis: From the Atomistic to System Scale
Online, Spain, 2021 October 18th - 22nd
Organizers: Karen Chan, Sophia Haussener and Brian Seger
Poster, Mianle Xu, 287
Publication date: 23rd September 2021

Understanding the water/metal interfaces on an atomic scale is a great challenge, especially the adsorption/desorption of water molecular on single crystal surface, which plays an important role in understanding some vital electrocatalysis reactions, solvation effects correction and the stability of intermediates. In the perspective of first principle calculation, benchmarking the water molecular desorption energy via temperature-programmed desorption (TPD) results offers a way for evaluating the accuracy of theoretical calculations. In this work, we use ab initio molecular dynamic (AIMD), a costly but highly accurate approach, to benchmark the desorption energy of water molecular desorption on Pt(111) and Au(111) surfaces. AIMD simulations of desorption energies with GGA-level functionals suggest water desorption energies are adequately captured.

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