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Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction
In this work, second-generation Car–Parrinello-based mixed quantum-classical mechanics molecular dynamics simulations of small nanoparticles of NbP, NbAs, TaAs, and 1T-TaS(2) in water are presented. The first three materials are topological Weyl semimetals, which were recently discovered to be activ...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Crystallographic Association
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7228780/ https://www.ncbi.nlm.nih.gov/pubmed/32478126 http://dx.doi.org/10.1063/4.0000008 |