First-principles study of Ti-doped sodium alanate surfaces
نویسندگان
چکیده
منابع مشابه
First-principles study of Ti-doped sodium alanate surfaces
We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate sNaAlH4d, which allows one to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays on the surface, substitutes for Na, and attracts a large number of H atoms to its vicinity. Molecular dynamics simulations suggest that the most likely pro...
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We have studied the dehydrogenation properties of pure and Ti-doped Na3AlH6 surfaces using density functional theory. For the clean surface dehydrogenation is a multistep process, and involves the desorption of AlH4 complexes which disrupt the structure of the surface. By doping the system with Ti, we found that the segregation energy of Ti is negative, therefore favoring localization of the im...
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ژورنال
عنوان ژورنال: Applied Physics Letters
سال: 2005
ISSN: 0003-6951,1077-3118
DOI: 10.1063/1.1881787