使用基于密度泛函理论(DFT)的DMol3程序包,研究了夹心多核茂合物Cp2Mgn的几何结构、电子结构和储氢性能.研究表明:夹心原子对体系结构影响微弱;Mg-Mg间形成共价σ单键,Mg-Cp间形成离域π共价键;Cp2Mg2和Cp2Mg3最多可分别吸附氢分子4个和10个,吸附能分别为0.252 eV/H2和0.291 eV/H2,储氢量分别为4.32wt%和9.03wt%.
参考文献
[1] | ROBERT F. SERVICE .The Hydrogen Backlash[J].Science,2004(5686):958-961. |
[2] | 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. |
[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] | Zhao YF;Kim YH;Dillon AC;Heben MJ;Zhang SB .Hydrogen storage in novel organometallic buckyballs[J].Physical review letters,2005(15):5504-1-5504-4-0. |
[5] | Seemita Banerjee;Sandeep Nigam;C.G.S. Pillai;Chiranjib Majumder .Hydrogen storage on Ti decorated SiC nanostructures: A first principles study[J].International journal of hydrogen energy,2012(4):3733-3740. |
[6] | X.L. Lei;G. Liu;M.S. Wu;B. Xu;C.Y. Ouyang;B.C. Pan .Hydrogen storage on calcium-decorated BC_7 sheet: A first-principles study[J].International journal of hydrogen energy,2014(5):2142-2148. |
[7] | Xie ZZ;Fang WH .A combined DFT and CCSD(T) study on electronic structures and stability of the M-2(eta(5)-CPX)(2) (M = Zn and Cd, Cp-x = C5Me5 and C5H5) complexes[J].Chemical Physics Letters,2005(1/3):212-216. |
[8] | 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. |
[9] | Zhou J;Wang WN;Fan KN .Novel compounds with cobalt, copper, and nickel dimers sandwiched between benzene molecules: A DFT study[J].Chemical Physics Letters,2006(4-6):247-251. |
[10] | Timoshkin AY;Schaefer HF .Donor-acceptor sandwiches of main-group elements[J].Organometallics,2005(13):3343-3345. |
[11] | Xie YM;Schaefer HF;Jemmis ED .Characteristics of novel sandwiched beryllium, magnesium, and calcium dimers: C5H5BeBeC5H5, C5H5MgMgC5H5, and C5H5CaCaC5H5[J].Chemical Physics Letters,2005(4-6):414-421. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分:
-
10%
-
20%
-
30%
-
40%
-
50%