کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5148247 | 1497386 | 2016 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles calculations of hydrogen storage on Cu and Pd-decorated graphene
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First principles calculations of hydrogen storage on Cu and Pd-decorated graphene First principles calculations of hydrogen storage on Cu and Pd-decorated graphene](/preview/png/5148247.png)
چکیده انگلیسی
Transition metals (TM) such as palladium (Pd) and copper (Cu) atom were introduced on defect-free graphene and graphene with a single vacancy (SV) defect, to investigate their potential hydrogen storage using first principles calculation. All calculations were performed using plane wave based density functional theory (DFT) as implemented in Quantum ESPRESSO (QE). Generalized gradient approximation (GGA) exchange-correlation function as described by Perdew-Burke-Ernzerhof (PBE) was used. The interaction between the valence electron and the ionic core was represented by ultrasoft pseudopotentials. In this study, the structure and geometry of complex hydrides were investigated, and the effect of a SV defect in graphene on hydrogen storage was explored. It was concluded that the introduction of a SV defect prevents the TM atom clustering and enables hydrogen molecule adsorption within the ideal usable range.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 41, Issue 39, 19 October 2016, Pages 17652-17656
Journal: International Journal of Hydrogen Energy - Volume 41, Issue 39, 19 October 2016, Pages 17652-17656
نویسندگان
Aditya Choudhary, Linu Malakkal, Ravi Kiran Siripurapu, Barbara Szpunar, Jerzy Szpunar,