کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7834025 | 1503525 | 2018 | 28 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study of hydrogen adsorption on Ni/graphene
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: DFT study of hydrogen adsorption on Ni/graphene DFT study of hydrogen adsorption on Ni/graphene](/preview/png/7834025.png)
چکیده انگلیسی
DFT calculations with the GGA-PBE exchange correlation functional were used to study H2 adsorption on a Ni(1â¯1â¯1) surface, isolated Ni13 cluster, and graphene-supported Ni13. In comparison with Ni(1â¯1â¯1), hydrogen adsorption shows to be more stable on isolated Ni13 and graphene-supported Ni13. In the graphene-supported Ni13, pseudo charge density difference calculations showed accumulation of charge density around the Ni-graphene interfacial region. Dissociative H2 adsorption on Ni(1â¯1â¯1) and isolated Ni13 appears to be a non-activated process, whereas an activation barrier is observed on the graphene-supported Ni13. Additionally, the effect of pre-adsorbed hydrogen in H2 adsorption in the mentioned systems was studied showing that it stabilizes the final state of adsorbed H and decreases the activation barrier.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 447, 31 July 2018, Pages 254-260
Journal: Applied Surface Science - Volume 447, 31 July 2018, Pages 254-260
نویسندگان
S. Amaya-Roncancio, A.A. GarcÃa Blanco, D.H. Linares, K. Sapag,