کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1282914 | 1497609 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
HfNi and its hydrides – First principles calculations
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: HfNi and its hydrides – First principles calculations HfNi and its hydrides – First principles calculations](/preview/png/1282914.png)
چکیده انگلیسی
Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used. The charge transfer and bonding between the constituent atoms is examined by means of the Bader's atoms in molecule (AIM) theory. The calculated enthalpies of formation of HfNi, HfNiH and HfNiH3 are −53.5 kJ/mol atom, −17.3 kJ/molH and −34.6 kJ/molH. They are found to be in a good agreement with the experimental and semi-empirical values. The calculated stability of the hydrides is in agreement with their hydrogen absorption ability.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 35, Issue 8, April 2010, Pages 3572–3577
Journal: International Journal of Hydrogen Energy - Volume 35, Issue 8, April 2010, Pages 3572–3577
نویسندگان
K.D. Ćirić, V.J. Koteski, D.L.j. Stojić, J.S. Radakovic, V.N. Ivanovski,