Abstract
First-principles calculations were carried out to study Ti–C60 nanostructures as catalysts for water dissociation to generate hydrogen and elucidate the influence of water moisture in the air on hydrogen storage capability of such systems. Our results show that both Ti atoms and dimers on C60 can act as reaction centers for water dissociation with much lower energy barriers than that for water splitting in free space (∼5 eV). After water dissociation, Ti atoms are covered with OH groups, their interaction with hydrogen is substantially reduced, and hydrogen adsorption is changed from chemisorption to physisorption. Therefore, care needs to be taken to eliminate moisture if they were designed as efficient hydrogen storage media.
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