SKM 2023 – scientific programme

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O: Fachverband Oberflächenphysik

O 69: Poster: Solid-Liquid Interfaces

O 69.5: Poster

Wednesday, March 29, 2023, 18:00–20:00, P2/EG

Water/InP(001) from Density Functional Theory — •Isaac Azahel Ruiz Alvarado and Wolf Gero Schmidt — Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, Paderborn, Germany

Water adsorption on the In-rich and P-rich InP(001) surface is studied by density functional theory [1]. Single water molecules attach to three-fold coordinated surface In atoms on In-rich surfaces. Dissociative water adsorption is energetically favorable, but hindered by an energy barrier that decreases with increasing water coverage. The oxygen and hydrogen evolution reactions on InP are characterized by overpotentials of the order of 1.7-1.8 and 0.2-0.3 eV, respectively. The In-rich InP surface band edges lie above the redox potential for oxygen and favors hydrogen evolution. Water adsorption is less favorable on P-rich surfaces and characterized by weak physisorption due to charge accumulation between the water O atom and second-layer In surface atoms.

[1] IA Ruiz Alvarado, WG Schmidt, ACS Omega 7, 19355 (2022).