Hydrogen Storage in C₂H₄V and C₂H₄V⁺Organometallic Compounds

Abstract

The hydrogen storage capacity of C 2 H 4 V organometallic complex and its cation was obtained using second order Møller-Plesset (MP2) and density functional theory methods with different exchange and correlation functionals. A maximum of five and six hydrogen molecules can be adsorbed on C 2 H 4 V and C 2 H 4 V + compounds with gravimetric H 2 uptake capacities of 11.32 and 13.28 wt %, respectively. The effect of temperature and different exchange and correlation functionals on the adsorption energy of C 2 H 4 V(5H 2 ) and C 2 H 4 V + (6H 2 ) complexes was studied. The superiority of C 2 H 4 V + as a possible hydrogen storage material over C 2 H 4 V and other vanadium containing organometallic compounds was observed. Similar to isolated C 2 H 4 V and C 2 H 4 V + , after adsorption of a maximum of H 2 molecules on C 2 H 4 V and C 2 H 4 V + also, V as well as V + remain strongly bound to the C 2 H 4 substrate. Many-body analysis was carried out to study the nature of interactions between different molecules in a complex, and the contribution from different many-body energies to the binding energy of a complex.

Hydrogen storage: Materials, methods and perspectives

“…6). The complexes like Ti-polyacetylene complex [118], Scandium and vanadium based ethylene and propane complexes [119][120][121], alkane complexes [122][123][124], Sc atoms and Ti decorated on the C 60 and C 48 B 12 [125,126], niobium based ethene complex [127], TM-doped organosilica complexes [128], metal-decorated bucky balls [129,130] and multidecker Organometallic complexes are some of the well known hydrogen storing complexes. These complexes not only possess high binding energy but also have fast hydrogen adsorption and desorption cycles.…”

Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations

“…This is normally considered as an effect of exchange and correlation functional on the adsorption energy. Effect of exchange and correlation functional on adsorption energy was also reported earlier [40,41]. The adsorption energy per H 2 molecule with Gibbs free energy correction (ΔE G ) is calculated as concise where E G [X] stands for the energy of X with Gibbs free energy correction.…”

Verification of DFT‐predicted hydrogen storage capacity of VC3H3 complex using molecular dynamics simulations

“…1) [15] In our recent work, we have estimated the averaged H 2 adsorption energy with Gibbs free energy correction (DG a ) of V-capped VC 3 H 3 complex using B3LYP and PBEPBE method at various temperatures. [6,7,15] Here, we have included BSSE-correction to DG a , assigned as DG a(BSSE) . Temperature dependence of DG a(BSSE) is shown in Figure 2.…”

“…Recent research has demonstrated that some transition metal (TM)-decorated organic materials can store hydrogen at levels exceeding those found in most materials currently being evaluated for hydrogen storage applications. It includes TM-ethylene, [3][4][5][6][7] TM-decorated polyacetylene, [8] TM-bulky balls. [9,10] A novel concept of storing hydrogen in organometallic systems was put forth by some research groups in which p-electron deficient system interacts strongly with the TM via Dewar coordination and hydrogen adsorptions on a complex via Kubas interactions.…”