The hydrogen adsorption simulations were carried for several model AlPOs (VPI-5, AlPO-5, AlPO-11 and AlPO-25) employing the Grand Canonical Monte Carlo (GCMC) simulations at 77 K to investigate the effect of pore size and the pore volume on the hydrogen uptake. The adsorption capacity showed no relationship with the pore size, surface area and micropore volume of AlPOs. However, the adsorption capacity per unit micropore volume increased as the pore size decreases. The heat of adsorption also increased as the pore size decreases. For all model AlPOs, the hydrogen exists homogeneously near the oxygen atoms in the framework.
Bibliographical noteFunding Information:
This research was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Programs, funded by the Ministry of Science and Technology of Korea.
All Science Journal Classification (ASJC) codes
- Renewable Energy, Sustainability and the Environment
- Fuel Technology
- Condensed Matter Physics
- Energy Engineering and Power Technology