Hydrogen Physisorption of Cu-BTC and Zn-BT C metal-organic fra meworks: a Molecular Simulation Approach

Hydrogen is one of the leading candidates to adsor binnanoporous metalorg anic frame works (MOFs). Hydrogen isas an energy carrier of the futur e because of its high en ergy conten t and clean burning, potentially renewable nature. Hydrogen adsorptio nestablishes MOFas new class of mat erials to on e of the most promising hydrogen storage materials for on-b oard applic ations and fu el cell vehicles.This capability of hydrogen is revealed by the continuously incre asing numb er of new onoporous MOFs repo rted in recent papers [۱].As we know, theoretical studies have prop osed many promising MOFs whose simulate d hydrogen uptakesreach the target of U. S. Department of Energy [۲ -۳].Up to n ow, many MOFs are considered to this filed. One of the famous M OF that has been selected to adsorption based mainly onthe molecular sieving e ơ ectwith large surface area and high thermal stability i s copper benzene tricarb oxylate (Cu - BTC). Cu- BTC was ¿rst reported in ۱۹۹۹ an d named HKUST-۱ [۴ ].This work tries to estimate hydrogen adsorptivity in Cu-BTC and Zn-BTC using mol ecular simula tion metho s.

کلیدواژه ها:

Physisorption ، M OFs ، Hydro gen ، GCMC.