TY - JOUR
T1 - Ab initio calculations on hydrogen storage in porous carbons
AU - Maresca, Olivier
AU - Marinelli, Francis
AU - Pellenq, Roland J.M.
AU - Duclaux, Laurent
AU - Azais, Philippe
AU - Conard, Jacques
PY - 2005/7/1
Y1 - 2005/7/1
N2 - 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.
AB - 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.
U2 - 10.3166/acsm.30.385-391
DO - 10.3166/acsm.30.385-391
M3 - Article
SN - 0151-9107
VL - 30
SP - 385
EP - 391
JO - Annales de Chimie: Science des Materiaux
JF - Annales de Chimie: Science des Materiaux
IS - 4
ER -