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...

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Detalles Bibliográficos
Autores principales: Schmidt, Kevin M., Misture, Scott T., Graeve, Olivia A., Vasquez, Victor R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
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

Internet

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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