Computational Screening of Porous Materials for Adsorbed Natural Gas

Gasoline and diesel are the predominant transportation fuels used worldwide, causing significant CO2 release. An alternative fuel is natural gas (mainly containing methane), which has low energy density compared to gasoline and diesel. Liquefaction or compression is used to increase natural gas's energy density, and both techniques are energy-intensive and have safety issues. The other approach is to adsorb natural gas in porous material and use it in vehicles by desorption. Finding suitable porous materials that meet the requirement via experimental technique is very difficult and labor intensive. This project aims to use computational screening to find the best suited materials for adsorbing natural gas.

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