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Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…

Carbons are being widely investigated as hydrogen storage material owing to their light weight, fast hydrogen adsorption kinetics and cost effectiveness. However, these materials suffer from low hydrogen storage capacity, particularly at…

Expanding pollution and rapid consumption of natural reservoirs (gas, oil, and coal) led humankind to explore alternative energy fuels like hydrogen fuel. Solid-state hydrogen storage is most desirable because of its usefulness in the…

Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca…

Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…

In the quest of new absorbent for hydrogen storage, we investigate the capacities of slit pores formed by two BC3 sheets decorated with Li atoms. Their hydrogen storage capacities are determined using density-functional theory in…

The increase in threats from global warming due to the consumption of fossil fuels requires our planet to adopt new strategies to harness the inexhaustible sources of energy. Hydrogen is an energy carrier which holds tremendous promise as a…

Identifying a nanostructure suitable for hydrogen storage presents a promising avenue for the secure and cost-effective utilization of hydrogen as a green energy source. This study introduces a systematic approach for selecting optimal…

A temperature-pressure phase diagram has been generated through the study of hydrogen adsorption on the (N_4 C_3 H)_6Li_6 cluster at the B3LYP/6-31G(d) level of theory. Possibility of hydrogen storage in an associated 3D functional material…

Hydrogen holds great promise as a cleaner alternative to fossil fuels, but its efficient and affordable storage remains a significant challenge. Bimetallic systems, such as Pd-Ni, present a promising option for storing hydrogen. In this…

The graphane with chemically bonded alkali metals (Li, Na, K) was considered as potential material for hydrogen storage. The ab initio calculations show that such material can adsorb as many as 4 hydrogen molecules per Li, Na and K metal…

Conjugated polymeric g-C$_3$N$_4$ has emerged as a leading semiconductor for solar-to-chemical energy conversion due to its unique electronic band structure, robust physicochemical stability, and environmental benignity. However, defect…

Hydrogen is a promising alternative energy carrier that can potentially facilitate the transition from fossil fuels to sources of clean energy because of its prominent advantages such as high energy density (142 MJ per kg), great variety of…

Borophosphene is investigated for hydrogen storage by density functional theory calculations through Li, Na and Ca decoration. Decoration enhances the binding energy from -0.047 eV/H2 to -0.20 -- -0.42 eV/H2. PDOS and Bader charge analysis…

We report on the hydrogen sorption investigation of the mixed alkali cluster intercalated fulleride series NaxLi6-xC60. These compounds are isostructural to Na6C60 and Li6C60 while the cubic lattice parameter is linearly dependent on x. The…

Amorphous hydrogenated silicon (a-Si:H) is an important material for surface defect passivation of photovoltaic silicon (Si) wafers in order to reduce their recombination losses. The material is however unstable with regards to hydrogen (H)…

Nanostructured palladium foams offer exciting potential for applications in diverse fields such as catalyst, fuel cell, and particularly hydrogen storage technologies. We have fabricated palladium nanowire foams using a cross-linking and…

Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use…

We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10…

Recently we have predicted [Phys. Rev. Lett. May 2005(cond-mat/0504694)] that Ti-decorated carbon nanotubes can absorb up to 8-wt% hydrogen at ambient conditions. Here we show that similar phenomena occurs in light transition-metal…