Computational Investigation of Metal Oxides as Candidate Hydrogen Storage Materials

Abstract

Materials-based approaches are needed to achieve high volumetric density for the storage and release of hydrogen. In this work, we investigate metal oxides for their ability to store hydrogen, based on the idea that the known reduction potentials of proton-coupled electron transfer in metal oxides are in a range that suggests these materials could have suitable energetics for hydrogen storage and release at near-ambient temperature. We hypothesize that the more positive (or less negative) is the reduction potential, the greater is the favorability to absorb hydrogen. To test this idea, the absorption of atomic hydrogen (which can be derived from molecular hydrogen with a suitable catalyst) in six metal oxides (MnO 2 , MoO 3 , SnO 2 , TiO 2, WO 3 , and ZrO 2 ) is studied using density functional theory at the PBE-D3(BJ), PBE-D3(BJ)+U, and PBE0 levels of theory. A correlation between reduction potentials and the energies of absorption (relative to free H 2 ) is found, and three of the metal oxides are predicted to absorb hydrogen at storage-relevant temperatures and pressures, with MoO 3 showing the most promise.

Exploring hydrogen storage capabilities of boron nitride nanoring through density functional theory

“…Additionally, metal phthalocyanines and porous organic polymers like lithium nitride (Li 3 N) and lithium imide (Li 2 NH) have been explored for their hydrogen storage properties, despite facing issues with capacity and regeneration 30,31 . Finally, amides like LiNH 2 , complex metal hydrides, and metal‐nonmetal composites, such as metal‐doped carbons and metal oxides, contribute to this rich field of solid‐state hydrogen storage but are limited by capacity and potential degradation issues 32‐35 …”

“…30,31 Finally, amides like LiNH 2 , complex metal hydrides, and metal-nonmetal composites, such as metaldoped carbons and metal oxides, contribute to this rich field of solid-state hydrogen storage but are limited by capacity and potential degradation issues. [32][33][34][35] In contrast to existing literature, our study focuses on the B 6 N 6 nanoring, a novel material in the field of hydrogen storage. The B 6 N 6 nanoring, composed of boron and nitrogen atoms, possesses a distinctive structural configuration that provides high surface area and porosity.…”

Atomic layer deposited α−MoO3 thin films as a promising solid-state hydrogen storage material

“…Thus, advances in energy storage require materials fabricated at the nanoscale [10]. Materials having a layered structure are drawing attention as candidates to energy storage devices, with molybdenum oxide (MoO3) being one of the most appealing [11], as also recently proven by Goncalves et al by means of computational investigation [12].…”

Experimental and theoretical investigation of hydrogen sorption by SnO2 nanostructures in a metal-organic framework scaffold

“…Our earlier computational study looked at the ability of reducible, defect-free, crystalline metal oxides to take up atomic hydrogen. 14 We established correlations between the energetics of hydrogen uptake and the reducibility and the physical properties of the metal oxide. Some metal oxides from our study, such as MnO2, WO3, and MoO3, are predicted to take up atomic hydrogen at ambient temperature and modest pressure.…”