ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2021
X-ray Spectroscopy Fingerprints of Pristine and Functionalized Graphene.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide.Angewandte Chemie (International ed. in English) · 2024Article
- Atomistic Interpretation of the Oxygen K-Edge X-ray Absorption Spectra of Layered Li-Ion Battery Cathode Materials.Chemistry of materials : a publication of the American Chemical Society · 2024Article
- Integrating Explainability into Graph Neural Network Models for the Prediction of X-ray Absorption Spectra.Journal of the American Chemical Society · 2023Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this work, we demonstrate how to identify and characterize the atomic structure of pristine and functionalized graphene materials from a combination of computational simulation of X-ray spectra, on the one hand, and computer-aided interpretation of experimental spectra, on the other. Despite the enormous scientific and industrial interest, the precise structure of these 2D materials remains under debate. As we show in this study, a wide range of model structures from pristine to heavily oxidized graphene can be studied and understood with the same approach. We move systematically from pristine to highly oxidized and defective computational models, and we compare the simulation results with experimental data. Comparison with experiments is valuable also the other way around; this method allows us to verify that the simulated models are close to the real samples, which in turn makes simulated structures amenable to several computational experiments. Our results provide
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Registered trials
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