Adsorption of Small Gas Molecules onto Ni–Doped Carbon Nanocap: doi: 10.14456/mijet.2015.5

Sarawut TONTAPHA; Banchob WANNO; Vittaya AMORNKITBAMRUNG; Wichien SANG–AROON

Authors

Sarawut TONTAPHA Materials Science and Nanotechnology Program, Faculty of Science, Khon Kaen University, Khon Kaen 40002
Banchob WANNO Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham, 44150
Vittaya AMORNKITBAMRUNG Integrated Nanotechnology Research Center, Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002
Wichien SANG–AROON Department of Chemistry, Faculty of Engineering, Rajamangala University of Technology Isan, Khon Kaen Campus, Khon Kaen 40000

Keywords:

Adsorption, Carbon nanocap, Density functional theory, Ni–doped, Small molecule gases

Abstract

Adsorption of various small molecule gases including H₂, O₂, H₂O, CO, CO₂, and NH3 on Ni–doped carbon nanocap (CNC) was studied. The geometrical and electronic properties of these gases adsorbed on Ni–doped CNC were calculated using the density functional theory (DFT) method at B3LYP/LANL2DZ level of the theory. Natural bond orbital (NBO) was performed to estimate the partial charge transfer (QT) and total density of states (DOSs) of all systems were also computed and reported. Based on the results, it was found that CNC bind strongly to Ni atom forming Ni–CNC complex with –154 kcal/mol binding energy. For gas adsorption study, the Ni–doped CNC absorb all small gases more preferential to those of undoped CNC. The O₂/Ni–doped CNC is the most stable complex while the H₂/Ni–doped CNC is in the reverse in comparison to those of the others.