Quantum Theoretical studies of Nanostructures onto Hydrogen Adsorption on V-surface
Author(s):
Article Type:
Research/Original Article (بدون رتبه معتبر)
Abstract:
We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in the calculations. The geometry of V (100) surface has also been optimized theoretically with Hartree-Fock method and the results show that the prediction from the HF/LANL2DZ, 6-31G* and HF/LANL2DZ, 6-31G** reproduce the experimental observation. These results indicate that two models of vertical top site and horizontal bridge site have short distances from surface and are more stable than other models, also the 6-31G* basis set give more optimized structures than 6-31G** basis set in calculations.
Language:
English
Published:
Journal of Physical and Theoretical Chemistry, Volume:4 Issue: 1, Spring 2007
Pages:
49 to 55
https://magiran.com/p2019277
دانلود و مطالعه متن این مقاله با یکی از روشهای زیر امکان پذیر است:
اشتراک شخصی
با عضویت و پرداخت آنلاین حق اشتراک یکساله به مبلغ 1,390,000ريال میتوانید 70 عنوان مطلب دانلود کنید!
اشتراک سازمانی
به کتابخانه دانشگاه یا محل کار خود پیشنهاد کنید تا اشتراک سازمانی این پایگاه را برای دسترسی نامحدود همه کاربران به متن مطالب تهیه نمایند!
توجه!
- حق عضویت دریافتی صرف حمایت از نشریات عضو و نگهداری، تکمیل و توسعه مگیران میشود.
- پرداخت حق اشتراک و دانلود مقالات اجازه بازنشر آن در سایر رسانههای چاپی و دیجیتال را به کاربر نمیدهد.
In order to view content subscription is required
Personal subscription
Subscribe magiran.com for 70 € euros via PayPal and download 70 articles during a year.
Organization subscription
Please contact us to subscribe your university or library for unlimited access!