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Using first-principle method based on density functional theory,the hydrogen storage properties of Li-decorated graphene-like carbon nitride(g-CN) nanostructures were studied.The results showed that Li-decorated g-CN could be used as a promising system for hydrogen storage.It was demonstrated that the Li atoms became positively charged through charge transferring to g-CN and each Li atom could adsorb three hydrogen molecules via the polarization mechanism.The storage capacity of H2 could reach up to 11.5 wt% with appropriate adsorption energy which was acceptable for reversible H2 adsorption/desorption near the room temperature.
[1]Turner J A.Sustainable hydrogen production[J].Science,2004,305(5686):972-974.
[2]郭九吉,薄新党,王非,等.单壁碳纳米管-Nation修饰电极同时测定硝基苯酚异构体[J].郑州大学学报:理学版,2012,44(2):72-75.
[3]徐文媛,龙威,杜瑞焕,等.AlCl3催化1,1,1-三甲基-2,2,2-三氯二硅烷裂解的理论研究[J].郑州大学学报:理学版,2012,44(1):96-100.
[4]蒋治良,姚东梅,韦燕燕.金铂纳米合金催化磷钼蓝光度法测定半胱氨酸[J].广西师范大学学报:自然科学版,2012,30(4):59-66.
[5]黄平,梁晓琴,杨春.GaN(0001)表面吸附TiO2的DFT研究[J].四川师范大学学报:自然科学版,2012,35(4):526-529.
[6]张一方.介子-重子的对称性,夸克和新的粒子模型[J].信阳师范学院学报:自然科学版,2012,25(1):34-39.
[7]Bhatia S K,Myers A L.Optimum conditions for adsorptive storage[J].Langmuir,2006,22(4):1688-1700.
[8]Yildirim T,Ciraci S.Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium[J].PhysicalReview Letters,2005,94(17):175501-175504.
[9]Sun Q,Wang Q,Jena P,et al.Clustering of Ti on a C60 surface and its effect on hydrogen storage[J].Journal of the AmericanChemical Society,2005,127(42):14582-14583.
[10]Ataca C,Akturk E,Ciraci S,et al.High-capacity hydrogen storage by metallized graphene[J].Applied Physics Letters,2008,93(4):43123-43125.
[11]Sun Q,Jena P,Wang Q,et al.First-principles study of hydrogen storage on Li12C60[J].Journal of the American ChemicalSociety,2006,128(30):9741-9745.
[12]Li J,Cao C B,Hao J W,et al.Self-assembled one-dimensional carbon nitride architectures[J].Diamond and Related Mate-rials,2006,15(10):1593-1600.
[13]Kresse G,Joubert D.From ultrasoft pseudopotentials to the projector augmented-wave method[J].Physical Review B,1996,59(3):1758-1775.
[14]Ceperley D M,Alder B J.Ground state of the electron gas by a stochastic method[J].Physical Review Letters,1980,45(7):566-569.
[15]Perdew J P,Wang Y.Accurate and simple analytic representation of the electron-gas correlation energy[J].Physical ReviewB,1992,45(23):13244-13249.
Basic Information:
China Classification Code:O469
Citation Information:
[1]WANG Yu-cang1,2,WANG Xue-qing1,WANG San-jun1,3,YE Shu-ying1,3(1.International Joint Research Laboratory for Quantum Functional Materials of Henan,School of Physics and Engineering,Zhengzhou University,Zhengzhou 450001,China,2.Department of Medical Technology, Nanyang College of Medicine,Nanyang 473000,China,3.Department of Physics, Henan Education College,Zhengzhou 450046,China).First-principles Study of Hydrogen Storage on Li-decorated Graphene-like Carbon Nitride Nanostructures[J].Journal of Zhengzhou University(Natural Science Edition),2013,45(03):63-67.
Fund Information:
河南省自然科学基金资助项目,编号112300410149
2013-09-15
2013-09-15