Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional

• DOI: 10.1002/adts.202200513
• Publication Date: 2022-09-04T18:48:43Z
• Authors: Ilaria Barlocco; Luis A. Cipriano; Giovanni Di Liberto; Gianfranco Pacchioni
• Keywords: DFT; functionals; HER; OER; SACs; 01 natural sciences; 0104 chemical sciences

Abstract The most widely used approach to predict catalytic activity is density functional theory, whose results however depend on the adopted exchange‐correlation functional. In this work, role played by in predicting of single atom catalysts (SAC) hydrogen and oxygen evolution reactions (HER OER) studied. 16 transition metal (TM) atoms embedded N‐doped graphene are simulated performance Perdew–Burke–Ernzerhof (PBE) against hybrid PBE0 assessed. PBE+ U approach, a computationally less complex way correct for self‐interaction error also considered. predictions obtained with PBE have substantial deviation from first row TMs, i.e., 3d systems, while smaller deviations found 4d 5d series. represent an improvement respect PBE, although some differences remain. This study underlines importance choice DFT screening new activities. use appears acceptable metals, case systems or approaches recommended, particular magnetic ground states.