Hydrogen adsorption on calcium, potassium, and magnesium-decorations aluminene using density functional theory

摘要: Abstract A low-cost hydrogen storage with high capacity is still a bottleneck to achieve economy for sustainable clean fuel cell vehicle. Aluminene has been identified as potential material due its surface area. In this work, calcium, potassium, and magnesium were introduced at low concentrations interstitial dopants planar aluminene determine effects on adsorption using density functional theory. Results showed that these impurities can easily be chemisorped absolute binding energies ranging from 0.95 eV 3.50 eV the top, bridge, hollow sites of in ascending order. This chemisorption validated by overlapping sp orbitals between dopant atoms aluminum shown states. Electron transfer observed charge difference allowing reactivity dopants. These materials have zero magnetization remained metallic. Furthermore, molecules physisorped near 23 meV 81 meV which would suitable room temperature. Finally, calculated gravimetric densities show materials.