Ab-initio Simulation of Adsorption of Atomic Hydrogen onVanadium (100)

سال انتشار: 1386
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 1,229

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شناسه ملی سند علمی:

NCSCIE06_097

تاریخ نمایه سازی: 11 شهریور 1391

چکیده مقاله:

Inspired by the experimental work of Krenn [1] and to complete our theoreticalstudies of atomic oxygen [2] and carbon [3] adsorption on the V(100) surface, weinvestigated the adsorption behavior of atomic hydrogen on V(100).Both the clean surface as well as the C and O contaminated surface (i.e. C and Owere coadsorbed to H) were considered in our models. In addition, we also studiedthe mechanism of absorption and diffusion of hydrogen into bulk V because of thewell-known property of V of storing hydrogen.

کلیدواژه ها:

نویسندگان

Khezry

Department of Chemistry, faculty of science, Islamic Azad University Mehabad Branch, Mehabad, Iran;

Shamsborhani

Department of Chemistry, faculty of science, Islamic Azad University Mehabad Branch, Mehabad, Iran;

Khorshidi

Department of Chemistry, faculty of science, Islamic Azad University Mehabad Branch, Mehabad, Iran;