Adsorption properties of the tetragonal P4/nmm WO3 (100) surface toward molecules involved in the hydration of ethylene

Araujo-López, Eduard; Llano‐Restrepo, Mario; Urresta-Aragón, Julián; Montoya, Javier A.

doi:10.1016/j.susc.2018.12.002

Cited by 5 publications

(1 citation statement)

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“…Most DFT studies of hydrogen sorption by metal oxides have been done on surfaces ,− rather than in bulk materials as in this study, and for the few studies that do investigate hydrogen absorption in the bulk, ,, different crystal structures were used. There are reports of hydrogen absorption in the bulk of WO 3 , MoO 3 , and ZrO 2 .…”

Section: Resultsmentioning

confidence: 99%

Computational Investigation of Metal Oxides as Candidate Hydrogen Storage Materials

2022

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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.

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