Work

Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations

Year: 2024

Type: article

Abstract: thermodynamic integrations and thermodynamic perturbation theory calculations, utilizing machine-learned force fields and Δ-machine learning models. The application to seven redox couples, including molecules and transition metal ions, demonstrates that the hybrid functional can predict redox potentials across a wide range of potentials with an average error of 140 mV.

Source: Chemical Science

DOI: 10.1039/d4sc03378g

Authors: Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse

Institutions: Toyota Central Research and Development Laboratories (Japan), VASP Software (Austria), University of Vienna

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: diamond

Funder: Austrian Science Fund

Awards: G163165086, G2840385080, G7568163532