Water Splitting on a Pt1/C3N4 Single Atom Catalyst: A Modeling Approach

• Published in: Topics in catalysis Vol. 66; no. 15-16; pp. 1120 - 1128
• Main Authors: Saetta, Clara, Di Liberto, Giovanni, Pacchioni, Gianfranco
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.09.2023; Springer Nature B.V
• Subjects: Carbon nitride; Catalysis; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Coordination compounds; Hydrogen evolution; Industrial Chemistry/Chemical Engineering; Noble metals; Original Paper; Oxygen evolution reactions; Pharmacy; Physical Chemistry; Single atom catalysts; Water splitting; DFT; C; SAC; HER; OER; N
• ISSN: 1022-5528; 1572-9028
• DOI: 10.1007/s11244-023-01802-x

In this work we present a computational study of the nature of a Single Atom Catalyst (SAC) consisting of a Pt 1 atom anchored on a C 3 N 4 support, and of its reactivity in the water splitting semi-reactions, the Hydrogen Evolution (HER) and Oxygen Evolution (OER) Reactions. The work is motivated by the intense research in designing catalytic materials for water splitting characterized by a low amount of noble metal species, maximization of active phase, and stability of the catalyst. C 3 N 4 -based SACs are promising candidates. The results indicate that the chemistry of a single atom is complex, as it can be anchored to the support in different ways resulting in a different stability. The reactivity of the most stable structure in HER and OER has been considered, finding that Pt 1 @C 3 N 4 is more reactive than metallic platinum. Furthermore, unconventional but stable intermediates can form that differ from the intermediates usually found on extended catalytic surfaces. The work highlights the importance of considering the complex chemistry of SACs in view of the analogies existing with coordination chemistry compounds.