Environmental application of surface reactivity analysis

In order to use hydrogen gas as an energy vector, several possibilities are under investigation and any new systems of gas storage should be secure, light, efficient and not expensive. Three technologies involving hydrogen gas energy have already been proposed: gas liquefaction at low temperature, gas compression at high pressure and the formation of metallic hydrides. Another technology corresponding to a variant of gas compression concerns gas adsorption under pressure. Considerable activity has been devoted to the experimental and numerical studies of nanoscale-dimension material adsorptive properties in order to store hydrogen gas by adsorption. Thus, within the framework of studying hydrogen storage for future clean vehicles, we performed hydrogen adsorption on both current active carbons and promising new adsorbents. We carried out analysis of the gas/solid interface reactivity by numerical simulations. More specifically, we studied the potential of hydrogen adsorption by new graphitic materials, for which recent works have demonstrated that these adsorbents may have high adsorptive capacities owing to their surface reactivity in relation to their nanometric dimensions. These adsorbents present structures that are favourable to the adsorption phenomenon because of the attractive interaction range between gas molecules and adsorbent atoms. In this work, we studied the gas/solid interface reactivity in order to discuss the potential influence of carbon nanofibre dimensions on hydrogen adsorption. We performed Monte-Carlo numerical simulations of gas adsorption on materials that could represent these adsorbents in reality. We computed these simulations in order to analyse interface reactivity and to obtain interface information and predictions of gas adsorption, with the aim of optimizing adsorbent structures for hydrogen adsorption. Moreover, we realized experimental studies of gas adsorption in microporous material in order to validate our numerical predictions and to obtain other information on the reactivity of the gas/solid interface. Copyright (C) 2002 John Wiley Sons, Ltd.