کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5393054 | 1505555 | 2015 | 28 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The properties of hydrogenated derivatives of the alkali atom coated clusters C6M6 (MÂ =Â Li, Na): A density functional study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
It can be known from the figure that the reactive points of C6Li6 mainly distribute on six Li atoms, whereas the reactivity points of C6Na6 mainly locate on six C atoms. Therefore, C6Li6 should have better hydrogen storage ability than that of C6Na6. The calculated Ec explores that each Li of C6Li6 can most adsorb four H2 molecules, while each Na of C6Na6 can only adsorb two H2 molecules. The calculated hydrogen storage density of C6(Li-4H2)6 is 29.60Â wt%, much larger than that of C6(Na-2H2)6 (10.26Â wt%), however, they both are much higher than the 5.5Â wt% target at 2017 proposed by the U.S. department of energy (DOE).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 1071, 1 November 2015, Pages 46-52
Journal: Computational and Theoretical Chemistry - Volume 1071, 1 November 2015, Pages 46-52
نویسندگان
Chunmei Tang, Fengzhi Gao, Zhenjun Zhang, Jing Kang, Jianfei Zou, Yan Xu, Weihua Zhu,