Accelerated First‐Principles Exploration of Structure and Reactivity in Graphene Oxide

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Abstract: Graphene oxide (GO) materials are widely studied, and yet their atomic‐scale structures remain to be fully understood. Here we show that the chemical and configurational space of GO can be rapidly explored by advanced machine‐learning methods, combining on‐the‐fly acceleration for first‐principles molecular dynamics with message‐passing neural‐network potentials. The first step allows for the rapid sampling of chemical structures with very little prior knowledge required; the second step affords state‐of‐the‐art accuracy and predictive power. We apply the method to the thermal reduction of GO, which we describe in a realistic (ten‐nanometre scale) structural model. Our simulations are consistent with recent experimental findings, including X‐ray photoelectron spectroscopy (XPS), and help to rationalise them in atomistic and mechanistic detail. More generally, our work provides a platform for routine, accurate, and predictive simulations of diverse carbonaceous materials.

Location: Deutsche Nationalbibliothek Frankfurt am Main

Extent: Online-Ressource

Language: Englisch

Bibliographic citation: Accelerated First‐Principles Exploration of Structure and Reactivity in Graphene Oxide ; day:13 ; month:11 ; year:2024 ; extent:7
Angewandte Chemie / International edition. International edition ; (13.11.2024) (gesamt 7)

Creator: El‐Machachi, Zakariya
Frantzov, Damyan
Nijamudheen, A.
Zarrouk, Tigany
Caro, Miguel A.
Deringer, Volker L.

DOI: 10.1002/anie.202410088

URN: urn:nbn:de:101:1-2411141314130.537288626918

Rights: Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.

Last update: 15.08.2025, 7:23 AM CEST

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El‐Machachi, Zakariya
Frantzov, Damyan
Nijamudheen, A.
Zarrouk, Tigany
Caro, Miguel A.
Deringer, Volker L.

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Accelerated First‐Principles Exploration of Structure and Reactivity in Graphene Oxide

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Other Objects (12)

Accelerated First‐Principles Exploration of Structure and Reactivity in Graphene Oxide

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First-principles study of the interaction of hydrogen molecular on Na-adsorbed graphene

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

Boron Fullerenes: A First-Principles Study

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Accelerated First‐Principles Exploration of Structure and Reactivity in Graphene Oxide

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First-principles study of the interaction of hydrogen molecular on Na-adsorbed graphene

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

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