GeLi_6~(2+)团簇的结构及储氢性能研究
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摘要
利用密度泛函B3LYP理论在6-311+G(d,p)基组水平上研究四价锗负离子经过6个一价锂正离子修饰后的结构和电子特征,并计算了H2分子在其表面的吸附行为,进而研究其储氢性能。结果表明,由6个Li离子修饰锗离子形成GeLi_6~(2+)团簇结构具有较高的动力学稳定性。GeLi_6~(2+)团簇表面最多能够有效吸附18个氢分子,其质量密度为24.10wt%。H2分子与GeLi_6~(2+)团簇的相互作用能量范围为2.14～4.004k Cal.mol-1。储氢性能研究表明GeLi_6~(2+)团簇在储氢领域有望具有良好的应用前景。
The structures and electronic properties of the tetravalent germanium negative ion decorated by six lithium positive ions(i.e. GeLi_6~(2+)) are optimized and calculated at the level of 6-311+G(d, p) basis set by using the density functional(DFT) B3 LYP theory, and the adsorption behavior of H2 molecules on its surface are calculated,so as to study its hydrogen storage properties. The results show that the GeLi_6~(2+) cluster structure which is formed by six Li ions decorated germanium tetravalent negative ion exhibits higher dynamic stability.TheGeLi_6~(2+)cluster can bind 18 H2 molecules at most, which can result in the gravimetric density of 24.10 wt%. The interactionenergies between H2 molecules and GeLi_6~(2+)cluster are in the range of 2.145—4.004 k Cal.mol-1. The hydrogen storage properties of GeLi_6~(2+) cluster show that it is expected to have a good application prospect in the field of hydrogen storage.
The structures and electronic properties of the tetravalent germanium negative ion decorated by six lithium positive ions(i.e. GeLi_6~(2+)) are optimized and calculated at the level of 6-311+G(d, p) basis set by using the density functional(DFT) B3 LYP theory, and the adsorption behavior of H2 molecules on its surface are calculated,so as to study its hydrogen storage properties. The results show that the GeLi_6~(2+) cluster structure which is formed by six Li ions decorated germanium tetravalent negative ion exhibits higher dynamic stability.TheGeLi_6~(2+)cluster can bind 18 H2 molecules at most, which can result in the gravimetric density of 24.10 wt%. The interactionenergies between H2 molecules and GeLi_6~(2+)cluster are in the range of 2.145—4.004 k Cal.mol-1. The hydrogen storage properties of GeLi_6~(2+) cluster show that it is expected to have a good application prospect in the field of hydrogen storage.
引文
[1]高金良,袁泽明,尚宏伟,等.氢储存技术及其储能应用研究进展[J].金属功能材料,2016,23(1):1-11.
[2]张怀伟,郑鑫遥,刘洋,等.稀土元素在储氢材料中的应用进展[J].中国稀土学报,2016,34(1):1-10.
[3]Kajiura H,Tsutsui S,Kadono K,et al.Hydrogen storage capacity of commercially available carbon materials at room temperature[J].Appl.Phys.Lett.,2003,82(7):1105-1107.
[4]Zhao Y F,Kim Y H,Dillon A C,et al.Hydrogen storage in novel organometallic buckyballs[J].Phys.Rev.Lett.,2005,94(15):155504.
[5]Yildirim T,Ciraci S.Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium[J].Phys.Rev.Lett.,2005,94(17):175501
[6]Tai T B,Nguyen M T.A three-dimensional aromatic B6Li8 complex as a high capacity hydrogen storage material[J].Chem.Comm.,2013,49(9):913.
[7]阮文,宋红莲,伍冬兰,等.平面星形Li6Si6团簇的结构及其储氢性能研究[J].原子与分子物理学报,2018,35(1):68-72.
[8]Gao Y,Shao N,Zhou R L,et al.[CTi72+]:heptacoordinate carbon motif?[J].J.Phys Chem.Lett.2012,3(16):2264.
[9]Du J G,Sun X Y,Jiang G,et al.The hydrogen storage on heptacoordinate carbon motif CTi72+[J].Int.J.Hydrogen Energy,2016,41(26):11301-11307.
[10]李德聪.Ge基及Sn基笼合物的制备、结构及热电特性研究[D].重庆:重庆大学,2012.
[11]李鹏飞,张艳革,雷雪玲,等.锗团簇Ge65,Ge70,Ge75的稳定结构及其电子结构性质[J].物理学报,2013,62(14):143602.
[12]Yukihito M.Tunnel magnetoresistance of homocatenated silicon and germanium clusters[J].Current Applied Physics,2017,17:1465-1468.
[13]李小军.锗基笼状掺杂团簇的结构、稳定性和光谱性质[J].材料科学与工程学报,2016,34(2):213-216.
[14]李小军.AuGen+(n=2~9)团簇的几何结构和电子性质的理论研究[J].化学通报,2015,78(11):1053-1056.
[15]阮文,罗文浪,余晓光,等.锂原子修饰B6团簇的储氢性能研究[J].物理学报,2013,62(5):053103.
[2]张怀伟,郑鑫遥,刘洋,等.稀土元素在储氢材料中的应用进展[J].中国稀土学报,2016,34(1):1-10.
[3]Kajiura H,Tsutsui S,Kadono K,et al.Hydrogen storage capacity of commercially available carbon materials at room temperature[J].Appl.Phys.Lett.,2003,82(7):1105-1107.
[4]Zhao Y F,Kim Y H,Dillon A C,et al.Hydrogen storage in novel organometallic buckyballs[J].Phys.Rev.Lett.,2005,94(15):155504.
[5]Yildirim T,Ciraci S.Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium[J].Phys.Rev.Lett.,2005,94(17):175501
[6]Tai T B,Nguyen M T.A three-dimensional aromatic B6Li8 complex as a high capacity hydrogen storage material[J].Chem.Comm.,2013,49(9):913.
[7]阮文,宋红莲,伍冬兰,等.平面星形Li6Si6团簇的结构及其储氢性能研究[J].原子与分子物理学报,2018,35(1):68-72.
[8]Gao Y,Shao N,Zhou R L,et al.[CTi72+]:heptacoordinate carbon motif?[J].J.Phys Chem.Lett.2012,3(16):2264.
[9]Du J G,Sun X Y,Jiang G,et al.The hydrogen storage on heptacoordinate carbon motif CTi72+[J].Int.J.Hydrogen Energy,2016,41(26):11301-11307.
[10]李德聪.Ge基及Sn基笼合物的制备、结构及热电特性研究[D].重庆:重庆大学,2012.
[11]李鹏飞,张艳革,雷雪玲,等.锗团簇Ge65,Ge70,Ge75的稳定结构及其电子结构性质[J].物理学报,2013,62(14):143602.
[12]Yukihito M.Tunnel magnetoresistance of homocatenated silicon and germanium clusters[J].Current Applied Physics,2017,17:1465-1468.
[13]李小军.锗基笼状掺杂团簇的结构、稳定性和光谱性质[J].材料科学与工程学报,2016,34(2):213-216.
[14]李小军.AuGen+(n=2~9)团簇的几何结构和电子性质的理论研究[J].化学通报,2015,78(11):1053-1056.
[15]阮文,罗文浪,余晓光,等.锂原子修饰B6团簇的储氢性能研究[J].物理学报,2013,62(5):053103.
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