Stability of Single-Atom Centers of MXenes under Anodic Polarization Conditions DOI Creative Commons
Ling Meng, Francesc Viñes, Francesc Illas

и другие.

The Journal of Physical Chemistry C, Год журнала: 2025, Номер 129(21), С. 9589 - 9601

Опубликована: Май 20, 2025

MXenesfew-layered two-dimensional transition metal carbides and nitridesare a promising class of materials for energy conversion storage. Only recently, it was predicted that the basal planes MXenes reconstruct under positive bias formation catalytically active single-atom centers, whose structure is reminiscent catalyst (SAC). In this work, we assess stability SAC-like motif anodic polarization conditions. By combining density functional theory calculations Born-Haber cycle, derive dissolution potentials Pourbaix diagrams 19 motifs M2X1O (M = Cr, Fe, Hf, Mo, Nb, Ta, Ti, V, W, Zr; X C, N) two different scenarios(a) preoxygen evolution reaction (OER) conditions (U < 1.23 V vs reversible hydrogen electrode; RHE) without gaseous oxygen during demetalation at SAC site, (b) OER > by considering site. Our work not only provides an approach to capture archetypical or sites electrochemical but also offers theoretical guidance development durable electrocatalysts water splitting.

Язык: Английский

Stability of Single-Atom Centers of MXenes under Anodic Polarization Conditions DOI Creative Commons
Ling Meng, Francesc Viñes, Francesc Illas

и другие.

The Journal of Physical Chemistry C, Год журнала: 2025, Номер 129(21), С. 9589 - 9601

Опубликована: Май 20, 2025

MXenesfew-layered two-dimensional transition metal carbides and nitridesare a promising class of materials for energy conversion storage. Only recently, it was predicted that the basal planes MXenes reconstruct under positive bias formation catalytically active single-atom centers, whose structure is reminiscent catalyst (SAC). In this work, we assess stability SAC-like motif anodic polarization conditions. By combining density functional theory calculations Born-Haber cycle, derive dissolution potentials Pourbaix diagrams 19 motifs M2X1O (M = Cr, Fe, Hf, Mo, Nb, Ta, Ti, V, W, Zr; X C, N) two different scenarios(a) preoxygen evolution reaction (OER) conditions (U < 1.23 V vs reversible hydrogen electrode; RHE) without gaseous oxygen during demetalation at SAC site, (b) OER > by considering site. Our work not only provides an approach to capture archetypical or sites electrochemical but also offers theoretical guidance development durable electrocatalysts water splitting.

Язык: Английский

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