کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1271203 1497452 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study on the removal of adsorbed sulfur on Pt anchored graphene surfaces
ترجمه فارسی عنوان
بررسی نظری بر حذف گوگرد جذب شده بر روی سطوح گرافنی لنگر اندود
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
چکیده انگلیسی


• The atomic S atom is strongly bound on the Pt-graphene surfaces than that of the SH and H2S.
• The adsorbed S, SH and H2S can regulate electronic and magnetic properties of Pt-graphene systems.
• The dissociation of H2S or H2 with the preadsorbed SH has relatively large energy barriers.
• The deposited S atom with the presence of H atoms can be converted into the SH and H2S.

The adsorption and dissociation reactions of hydrogen sulfide (H2S) on the Pt atom anchored graphene (Pt-graphene) surfaces were investigated by first-principles calculations. It is found that the atomic S has stronger interaction with the Pt atom, while the SH and H2S species are weakly bound on the Pt-graphene surfaces. The adsorption of S-based species can regulate the electronic structure and magnetic properties of Pt-graphene systems. Besides, the calculated results show that the formation of SH and H from the H2S (H2S → SH + H) is rather easy and further the hydrogenation reaction generates the hydrogen molecular (H2), as well as leaving the SH anchors on the Pt atom (SH + H + H → SH + H2). Moreover, the preadsorbed S atom with the presence of H atoms can be converted into other species (SH or H2S) and thus inhibit the sulfur deposition on the Pt-graphene surfaces, which is expected to prevent the sulfur poisoning on graphene-based anode materials and boost the efficiency of fuel cells.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 40, Issue 21, 8 June 2015, Pages 6942–6949
نویسندگان
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