First-Principles Study on Hydrogen Storage Performance of Transition Metal-Doped Zeolite Template Carbon

The hydrogen adsorption characteristics and mechanism of transition metal-doped zeolite template carbon (ZTC) as a novel porous material are studied by theoretical calculations employing first-principle all-electron atomic orbital method based on density functional theory. The stability of transitio...

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Main Authors: Bai Han, Peng-Hao Lv, Wei-Feng Sun, Shu-Wei Song
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI AG 2019-07-01
Colecção:Crystals
Assuntos:
zeolite template carbon
transition metal atom
first-principles calculation
hydrogen storage
Acesso em linha:https://www.mdpi.com/2073-4352/9/8/397
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