Note: Times Cited: 875 Reference EPFL-ARTICLE-206025doi:10.1021/cr0501846View record in Web of Science URL: ://WOS:000249839900009 Record created on 2015-03-03, modified on 2017-05-12

Complex Hydrides for Hydrogen Storage

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

The review focuses on various hydrogen producing and storing methods that can be employed for creating a hydrogen economy. The latest advancements that have been made on different hydrogen storing materials and hydrogen storing technologies which have proven useful both on gravimetric and volumetric basis, have been highlighted. The encouraging and hopeful aspect of their developments is that the most of the materials are approaching the hydrogen storing capacity requirement that have been laid down by DOE. The classification of different systems has been done on basis of their storage mechanism, keeping in mind their advantages and disadvantages while they tend to store hydrogen both in the atomic and molecular form.

Hydrogen storage: Materials, methods and perspectives

From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to gravimetric storage capacity of $\ensuremath{\sim}14\text{ }\text{ }\mathrm{wt}\text{ }%$. Dimerization, polymerizations, and incorporation of the TM-ethylene complexes in nanoporous carbon materials are also discussed. Our results are quite remarkable and open a new approach to high-capacity hydrogen-storage materials discovery.

/pdf/transition-metal-ethylene-complexes-as-high-capacity-1kwaaabww7.pdf

Transition Metal-Ethylene Complexes as High-Capacity Hydrogen Storage Media

Nitrogen-doped graphene for supercapacitor with long-term electrochemical stability

The hydrogen storage capacity of C2H4V organometallic complex and its cation was obtained using second order Moller−Plesset (MP2) and density functional theory methods with different exchange and c...

Hydrogen Storage in C2H4V and C2H4V+ Organometallic Compounds

C2H2M (M = Ti, Li) complex: A possible hydrogen storage material

VC3H3 organometallic compound: A possible hydrogen storage material

We report the gravimetric hydrogen uptake capacity of C2H4Sc complex and isoelectronic ions using Density Functional Theory. We predict that C2H4Sc+ can bind maximum seven hydrogen molecules in dihydrogen form giving gravimetric uptake capacity of 16.2 wt %, larger by about 2 and 4 wt % than the neutral and anion, respectively. We also found that the interaction of hydrogen molecules with C2H4Sc+ ion is characteristically different than that with neutral and anion. Vibrational spectroscopic study reveals that C2H4Sc and isoelectronic ions are quantum mechanically stable with their characteristic change in respective identified mode. The large gravimetric H2 uptake capacity of C2H4Sc+ is well above the target specified by Department of Energy (DOE) by 2015. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010

Vijayanand Kalamse

Papers

Hydrogen Storage in C2H4V and C2H4V+ Organometallic Compounds

C2H2M (M = Ti, Li) complex: A possible hydrogen storage material

VC3H3 organometallic compound: A possible hydrogen storage material

Hydrogen uptake capacity of C2H4Sc and its ions: A density functional study

Multi-functionalized naphthalene complexes for hydrogen storage