Regensburg 2022 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 50: Frontiers of Electronic Structure Theory: Focus on Artificial Intelligence Applied to Real Materials 2

O 50.3: Vortrag

Mittwoch, 7. September 2022, 15:30–15:45, S054

Studying nuclear quantum effects on water splitting at a charged interface — •Karen Fidanyan and Mariana Rossi — Max Planck Institut for the Structure and Dynamics of Matter

Interfaces of water with charged metallic surfaces are relevant for multiple technological processes.¹ In particular, in electrolyzers, the water splitting reaction happens at charged metallic electrodes. The atomistic mechanisms of this fundamental reaction is determined not only by the surface charge induced by the potential bias, but also by nuclear quantum effects (NQE), which are known to impact such reactions strongly.² In this work, we present steps towards a framework for an ab initio evaluation of the interplay between these two effects. By making use of a new implementation of the nudged-elastic-band method in the i-PI software,³ we are able to calculate forces for this reaction from a variety of electronic-structure codes. At first, we approximate the electrode by a slab using density-functional theory with an applied homogeneous electric field and study how NQEs are changed through the water dissociation paths under different field strengths. Taking advantage of the capabilities of i-PI to connect to other codes, our framework can be extended to more accurate models of the potential bias, as for example grand-canonical electronic structure methods.

[1] G. Gonella et al., Nat Rev Chem 5, 466–485 (2021).

[2] Y. Litman, D. Donadio, M. Ceriotti and M. Rossi, J. Chem. Phys. 148 102320 (2018).

[3] V. Kapil et al., Comp. Phys. Comm. 236 214–223 (2019).