Single atom catalysis is relatively new frontier in catalysis with potential application in several critical chemical processes, such as water splitting reactions. Single atom catalysts (SACs) are analogues of coordination chemistry compounds, opening the way to the formation of unconventional intermediates compared to extended metal or oxide catalyst surfaces. In this work we show by means of density functional theory (DFT) calculations that the formation of unconventional adsorbates on SACs in the oxygen evolution reaction (OER) leads to complex scaling relationships, that differ from the scaling relations observed on extended surfaces. The evidence of new scaling relations directly impacts the expected catalytic activity and provides a further example of the importance of including in the modelling species beyond those that form on classical electrodes.

New scaling relationships for the oxygen evolution reaction on single atom catalysts / I. Barlocco, G. Di Liberto, G. Pacchioni. - In: CATALYSIS TODAY. - ISSN 0920-5861. - 427:(2024), pp. 114409.1-114409.10. [10.1016/j.cattod.2023.114409]

New scaling relationships for the oxygen evolution reaction on single atom catalysts

I. Barlocco
Primo
;
2024

Abstract

Single atom catalysis is relatively new frontier in catalysis with potential application in several critical chemical processes, such as water splitting reactions. Single atom catalysts (SACs) are analogues of coordination chemistry compounds, opening the way to the formation of unconventional intermediates compared to extended metal or oxide catalyst surfaces. In this work we show by means of density functional theory (DFT) calculations that the formation of unconventional adsorbates on SACs in the oxygen evolution reaction (OER) leads to complex scaling relationships, that differ from the scaling relations observed on extended surfaces. The evidence of new scaling relations directly impacts the expected catalytic activity and provides a further example of the importance of including in the modelling species beyond those that form on classical electrodes.
DFT; SAC; Scaling relations; OER; Intermediates
Settore CHIM/02 - Chimica Fisica
Settore CHIM/03 - Chimica Generale e Inorganica
2024
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/1048031
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