Computational work

Results

Potential energy distribution technique

Left: Potential Energy distribution (PED) of adsorbed hydrogen molecules; Right: Validation of the data from the PED by identifying the adsorbed molecules id and replotting them. (Graphene sheet is kept hidden for a clear view)

Pristine graphene sheet

Variation of adsorption energy with pressure and adsorption isotherms at 77 K, 100 K, 200 K, and 300 K

Table shows the comparison of SNE, SE, R2, and thereby the isotherm parameters for each model that provides the closest fit to the MDS isotherm data

Variation of wt.% of hydrogen adsorption on graphene with strain

Defected Graphene sheet

Uniaxial tensile test in armchair direction of pristine and defected graphene

Uniaxial tensile test of MV defected graphene containing different concentration defect

Comparison of adsorption isotherms of 1% MV defected sheet with pristine sheet at 77K and 300K

Comparison of adsorption isotherms of 1% SW and 5555-6-7777 DV defected sheets with pristine sheets at 77K and 300K

Comparison of adsorption isotherms of 1% 585 and 555-777 DV defected sheets with pristine sheet at 77K and 300K

Comparison of various defected sheets at 77 K and 300 K

Titanium deocration on polycrystalline graphene sheets

Uniaxial tensile test of PGs for different grain sizes

Hydrogen adsorption capacity of PGs with varying grain sizes at different temperatures and pressures

The stress‒strain curves of titanium-decorated PGs (1 nm grain size) for different titanium concentrations.

Fracture of (a) polycrystalline graphene and (b) Ti-decorated polycrystalline graphene. Color coding shows the intensity of the stress. [Magenta Ti atoms]

Hydrogen adsorption and desorption capacity of Ti-PGs with 1 nm grain size at varying titanium concentrations at various pressures: (a) 77 K, and (b) 300 K temperatures

Hydrogen adsorption isotherms of Ti-PGs with 1% Ti concentration at (a) low temperatures (77 K and 97 K), and (b) high temperatures (280 K and 300 K). MDS data points are fitted with Toth isotherm model.

Plot of logarithmic pressure against wt.% obtained from the isotherms of Ti-PGs at (a) low temperatures (77 K and 97 K) and (b) high temperatures (280 K and 300 K). Dashed lines are isosteric lines, and square markers are isosteric logarithmic pressures at different wt.%

Isosteric enthalpy of adsorption of H2 for Ti-PGs (a) 77 K and, (b) 300 K.

Titanium deocration on defected graphene sheets

Variation in adsorption capacity of Ti decorated MV defected graphene sheet with increasing Ti concentrations at various pressures and temperatures, (a) 77 K and (b) 300 K.

Variation in adsorption capacity of Ti decorated SW defected graphene sheet with increasing Ti concentrations at various pressures and temperatures, (a) 77 K and (b) 300 K.

Variation in adsorption capacity of Ti decorated 585 DV defected graphene sheet with increasing Ti concentrations at various pressures and temperatures, (a) 77 K and (b) 300 K.

Variation in adsorption capacity of Ti decorated 555-777 DV defected graphene sheet with increasing Ti concentrations at various pressures and temperatures, (a) 77 K and (b) 300 K.

Variation in adsorption capacity of Ti decorated 5555-6-7777 DV defcted graphene sheet with increasing Ti concentrations at various pressures and temperatures, (a) 77 K and (b) 300 K.

Adsorption isotherms of (a) Ti-DGs with MV defects and (b) Ti-DGs with 5555-6-7777 DV defects at various temperatures.

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