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

Abstract

Density functional theory (DFT) and Fourth-order Möller-Plesset (MP4) perturbation theory calculations are performed to examine the possibility of hydrogen storage in V-capped VC(3)H(3) complex. Stability of bare and H(2) molecules adsorbed V-capped VC(3)H(3) complex is verified using DFT and MP4 method. Thermo-chemistry calculations are carried out to estimate the Gibbs free corrected averaged H(2) adsorption energy which reveals whether H(2) adsorption on V-capped VC(3)H(3) complex is energetically favorable, at different temperatures. We use different exchange and correlation functionals employed in DFT to see their effect on H(2) adsorption energy. Molecular dynamic (MD) simulations are performed to confirm whether this complex adsorbs H(2) molecules at a finite temperature. We elucidate the correlation between H(2) adsorption energy obtained from density functional calculations and retaining number of H(2) molecules on VC(3)H(3) complex during MDs simulations at various temperatures.

Can ionization induce an enhancement of hydrogen storage in Ti2–C2H4 complexes?

“…The energy trend for the H 2 adsorption on organometallic complex is in good agreement with that observed earlier. [28][29][30][31] It is worthy to note that Van der Waal interaction is included in MP2, and not to be expected in the DFT method. Table 1 does not play much of a role in the adsorption of H 2 on both Ti 2 -C 2 H 4 and Ti 2 -C 2 H 4 + complex which is the same when compared to that observed in previous work.…”

“…This relationship is in agreement with the earlier results. [28][29][30][31] Natural population analysis shows that the total of about one electron is transferred from each Ti atom to the C 2 H 4 substrate in Ti 2 -C 2 H 4 complex whereas total of about two electrons from each Ti atom to C 2 H 4 + template in Ti 2 -C 2 H 4 + complex, using PBEPBE level of theory. Thus, enhancement in H 2 uptake of Ti 2 -C 2 H 4 complex upon ionization can be observed due to more valence electron transfer from Ti atoms to charged substrate and increase in the metal bond strength.…”

Organolithium complex as a gas sensing material for oxides from ab initio calculations and molecular dynamics simulations

“…Jonca et al have used organometallic route for synthesis of ZnO nanoparticles for CO, C 3 H 8 , and NH 3 gas sensing . Organometallic complexes are also used for hydrogen storage …”

“…[31] Organometallic complexes are also used for hydrogen storage. [32][33][34][35][36][37] Int J Quantum Chem. 2018;118:e25623.…”

Computational investigation of hydrogen adsorption/desorption on Zr–η 2 –(C 2 H 2 ) and its ion

“…Given the C = C bond is a derivative of C 60 , Durgun [11,12] predicted the hydrogen storage capacities of transition-metal-ethylene complexes and shown that Ti 2 -C 2 H 4 absorbed up to ten hydrogen molecules with the average binding energy of 0.45 eV/H 2 . Under this guidance, numerous studies on hydrogen uptake capacities of organometallic compounds (TM-C 2 H 4 [13][14][15][16][17][18][19] and TM-C n H n , TM stands for first transition metals; n refers to 1 [20], 2 [21][22][23][24], 3 [25][26][27], 4 [28][29][30], 5 [13,[28][29][30][31], 6 [29,32,33], 8 [30]) were carried out theoretically to search for ideal hydrogen storage media. On the experimental side, possibilities of storing hydrogen on Ti-C 2 H 4 complex (12 wt%) [34,35] and Ti-C 6 H 6 complex (6 wt%) [36] have been obtained, respectively.…”