ADSORPTION OF H₂ ON FRAGMENTS OF MOF-210: A DFT INVESTIGATION

Abstract

Molecular hydrogen adsorption on MOF-210 was evaluated at the density functional theory level. The most stable H 2 adsorption occurs near the acetenyls in the organic linker, but its binding energy (0.113 eV) is not sufficient to satisfy the minimum value (0.24 eV) required for practical applications. Meanwhile, Li cation-decorated MOF-210 has the average hydrogen adsorption energies of 0.28 eV, and its saturated hydrogen storage capacity reaches 5.35 wt.%.

Scandium and Titanium Containing Single-Walled Carbon Nanotubes for Hydrogen Storage: a Thermodynamic and First Principle Calculation

“…The 4ND vacancy is characterized by a four-nitrogen divacancy formed by removing two C atom among hexagons and replacing the four surrounding C atoms with four N atoms. The Nitrogen atoms inherently present in 4ND doping in graphitic carbon materials such as CNT have been reported to generate acceptor like states contrary to common perceptions 10 11 12 13 14 15 16 .…”

“…Carbon nanotubes (CNT) have attracted much interest due to their many exceptional properties 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 , for example an extremely large surface area. Finding efficient methods of metal dispersion will be of great practical importance for developing CNT-based hydrogen storage.…”

“…Unfortunately, it was demonstrated before that the hydrogen storage capacity of porous CNT at ambient temperature is no more than 1 wt% 9 . As an earth-abundant element, nitrogen is widely applied for hydrogen storage with its chemical hydrides and nanostructure forms 9 10 11 12 13 14 15 16 17 18 19 20 . The formation of porphyrin-like (4ND) 9 10 vacancy structures can alter the chemical and physical properties of CNT.…”