Ab initio calculations on hydrogen storage in porous carbons

Olivier Maresca, Francis Marinelli, Roland J.M. Pellenq, Laurent Duclaux, Philippe Azais, Jacques Conard

Research output: Contribution to journalArticleResearchpeer-review


We have investigated through ab initio computations the possible ways to achieve efficient hydrogen storage on carbons. Firstly, we have considered how the curvature of a carbon surface could affect the chemisorption of atomic Ho. Secondly, we show that electron donor elements such as Li and K, used as dopents for the carbon substrate, strongly enhance the physisorption energy of H2, allowing in principle its storage in this type of material at room temperature under mild conditions of pressure. © Lavoisier, Paris.
Original languageEnglish
Pages (from-to)385-391
JournalAnnales de Chimie: Science des Materiaux
Issue number4
Publication statusPublished - 1 Jul 2005


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