کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1595541 | 1515704 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Titanium-functional group complexes for high-capacity hydrogen storage materials
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using first-principles density-functional electronic structure calculations, we propose functionalized organic molecules decorated with titanium atoms as high-capacity hydrogen storage materials. We study six kinds of functional groups which form complexes with Ti atoms and find that each complex is capable of binding up to six H2 molecules. Among such complexes, Ti-decorated ethane-1,2-diol can store H2’s with the maximum gravimetric density of 13 wt% and, under ambient conditions, a practically usable capacity of 5.5 wt%. We also present various forms of storage materials which are obtained by modifying well-known nanomaterials using Ti-functional group complexes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 146, Issues 9–10, June 2008, Pages 431–434
Journal: Solid State Communications - Volume 146, Issues 9–10, June 2008, Pages 431–434
نویسندگان
Hoonkyung Lee, Manh Cuong Nguyen, Jisoon Ihm,