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Electron bipolarons...
Electron bipolarons at the DMASnBr 3 –water interface: Effect on the photocatalytic hydrogen production
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- Ricciarelli, Damiano (author)
- Consiglo Nazionale Delle Richerche
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- Mosconi, E. (author)
- Consiglo Nazionale Delle Richerche
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- Wiktor, Julia, 1988 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Malavasi, Lorenzo (author)
- Universita degli studi di Pavia
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- Ambrosio, Francesco (author)
- Universita degli Studi della Basilicata,University of Basilicata,Consiglo Nazionale Delle Richerche
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- De Angelis, F. (author)
- Sungkyunkwan University,Universita degli Studi di Perugia,University of Perugia,Consiglo Nazionale Delle Richerche,King Saud University College of Science
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(creator_code:org_t)
- 2024
- 2024
- English.
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In: International Journal of Hydrogen Energy. - 0360-3199. ; 58, s. 863-871
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https://research.cha... (primary) (free)
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https://doi.org/10.1...
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Abstract
Subject headings
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- In this article, we report on advanced molecular dynamics simulations of the atomistic DMASnBr3–water interface, which, coupled with a grand-canonical formulation of adsorbates and defects, elucidate the surface chemistry and reactivity of this novel water-stable perovskite and highlight the role of small electron bipolarons in photocatalytic hydrogen production. We find that the extremely acidic nature of the surface Br atoms does not allow for significant adsorption of protons at the interface under charge-neutral conditions. However, when electrons are accumulated on the surface, the formation of a small electron bipolaron in the form of a Sn-Sn dimer provides the required electron localization to drive adsorption of H, which is assimilated on surface Sn atoms as hydride. Finally, we estimate a favourable alignment between the bipolaron energy level and the H+/H2 redox level, which suggests the occurrence of a feasible route for hydrogen evolution, bypassing the common reaction mechanism.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Keyword
- Small electron bipolarons
- Ab initio molecular dynamics
- Energy levels alignment
- Photocatalysis
- Water-stable metal halide perovskites
- pH-dependent surface chemistry
Publication and Content Type
- art (subject category)
- ref (subject category)
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