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Interaction of Hydrogen with MB(6) (M = Ba, Ca, La, and Sr) Surfaces from First Principles
We show results of basic energetics and interacting behavior of hydrogen with metal hexaboride surfaces using a combination of self-consistent density functional calculations and dynamics based on the Car–Parrinello method. Our results show that hydrogen is strongly attracted to localized exposed bo...
Autores principales: | Schmidt, Kevin M., Misture, Scott T., Graeve, Olivia A., Vasquez, Victor R. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2019
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6649068/ https://www.ncbi.nlm.nih.gov/pubmed/31459312 http://dx.doi.org/10.1021/acsomega.8b02652 |
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