Speaker
Description
Single-Atom Catalysts on Goldene
Silvia Picello, //(a) Elisabetta Inico, //(b) Clara Saetta , //(a) Giovanni Di Liberto (b), Gianfranco Pacchioni (b)
(a)Università degli Studi Milano-Bicocca, Dipartimento di Scienze Chimiche Geologiche e Ambientali
(b)Università degli Studi Milano-Bicocca, Dipartimento di Scienza dei Materiali
c.saetta@campus.unimib.it
In single-atom catalysis, the interaction between isolated metal atoms and the supporting matrix plays a
pivotal role in determining the stability and reactivity of the system. This has driven the search for novel
supporting materials, particularly 2D materials, where graphene has been the predominant choice.
Simultaneously, increasing attention is being given to Single-Atom Alloys (SAAs)[1], a subclass of Single-Atom
Catalysts (SACs) where the supporting matrix is a metal itself. Recently, Kashiwaya et al.[2] reported the
synthesis of goldene, a self-standing 2D monolayer of Au(111) described as the gold analogue of graphene.
Motivated by this breakthrough, we explored a new class of SACs consisting of transition metal (TM) atoms
stabilized on goldene. The atomistic nature of Au-ene requires simulations, where we rely on VASP with a
PBE+U functional.[3,4] Through electronic structure calculations, we identified several systems that remain
stable under both reducing and oxidizing conditions.[5] We then investigated their catalytic performance in the
hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), discovering that certain TM-goldene
systems exhibit promising activity, with reactivity significantly different from the same TMs supported on bulk
Au(111). Our analysis included a comprehensive evaluation of potential reaction intermediates, extending
beyond the conventional species typically assumed in HER and OER.[6] This study provides strong theoretical
evidence that SACs embedded in goldene could offer promising stability and catalytic reactivity.
[1] Single-Atom Alloy Catalysis, R. T. Hannagan, G. Giannakakis, M. Flytzani-Stephanopoulos, E. C. H. Sykes, American Chemical Society, 2020, DOI: 10.1021/acs.chemrev.0c00078.
[2] S. Kashiwaya, Y. Shi, J. Lu, D. G. Sangiovanni, G. Greczynski, M. Magnuson, M. Andersson, J. Rosen, L. Hultman, Nature Synthesis 2024, 3, 744, DOI: 10.1038/s44160-024-00518-4.
[3] C. Saetta, I. Barlocco, G. Di Liberto, G. Pacchioni, Small 2024, 20, 2401058, DOI: https://doi.org/10.1002/smll.202401058.
[4] G. Di Liberto, G. Pacchioni, Advanced Materials 2023, 35, 2307150, DOI: https://doi.org/10.1002/adma.202307150.
[5] G. Di Liberto, L. Giordano, G. Pacchioni, ACS Catal 2024, 14, 45, DOI: 10.1021/acscatal.3c04801.
[6] I. Barlocco, L. A. Cipriano, G. Di Liberto, G. Pacchioni, J Catal 2023, 417, 351, DOI: 10.1016/j.jcat.2022.12.014.
