使用基于密度泛函理论(DFT)的DMOL3程序包,研究了双金属茂合物Cp2TM2 (TM=Zn/Cu/Ni)的几何结构、电子结构和储氢性能.结果表明:不同夹心原子对体系几何结构的影响微弱；Zn/Cu/Ni茂合物的电子局域态密度(LDOS)在费米能级(EF)处起主要作用的是d轨道电子；随夹心原子Zn/Cu/Ni原子序数的降低,其茂合物最低非占据轨道和最高占据轨道的差值(LUMO-HOMO)逐渐降低.Zn/Cu/Ni茂合物均可吸附8个H2分子,其平均吸附能分别为0.802 eV/H2(Cp2Zn2)、0.422 eV/H2(Cp2Cu2)和0.182 eV/H2(Cp2Ni2),储氢容量分别达到6.2wt％(Cp2Zn2)、6.3wt％ (Cp2Cu2)和6.5wt％ (Cp2Ni2).
参考文献
| [1] | Sang Soo Han;William A.Goddard III .Lithium-Doped Metal-Organic Frameworks for Reversible H2 Storage at Ambient Temperature[J].Journal of the American Chemical Society,2007(27):8422-8423. |
| [2] | Dipendu Saha;Shuguang Deng;Zhiguan Yang .Hydrogen adsorption on metal-organic framework (MOF-5) synthesized by DMF approach[J].Journal of porous materials,2009(2):141-149. |
| [3] | Yunling Liu;Jarrod F. Eubank;Amy J. Cairns;Juergen Eckert;Victor Ch. Kravtsov;Ryan Luebke;Mohamed Eddaoudi .Assembly of Metal-Organic Frameworks (MOFs) Based on Indium-Trimer Building Blocks: A Porous MOF with soc Topology and High Hydrogen Storage[J].Angewandte Chemie,2007(18):3278-3283. |
| [4] | Dave R.van Staveren;Nils Metzler-Nolte .Bioorganometallic Chemistry of Ferrocene[J].Chemical Reviews,2004(12):5931-5985. |
| [5] | Resa I;Carmona E;Gutierrez-Puebla E;Monge A .Decamethyldizincocene, a stable compound of Zn(I) with a Zn-Zn bond[J].Science,2004(5687):1136-1138. |
| [6] | Yaoming Xie;Henry F.Schaefer III;R.Bruce King .The Dichotomy of Dimetallocenes:Coaxial versus Perpendicular Dimetal Units in Sandwich Compounds[J].Journal of the American Chemical Society,2005(9):2818-2819. |
| [7] | Bing Xu;Qian-Shu Li;Yaoming Xie;R. Bruce King;Henry F. Schaefer III .Dimetallocene Carbonyls of the Third-Row Transition Metals: The Quest for High-Order Metal-Metal Multiple Bonds[J].The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory,2009(45):12470-12477. |
| [8] | Velazquez A;Fernandez I;Frenking G;Merino G .Multimetallocenes. A theoretical study[J].Organometallics,2007(19):4731-4736. |
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