화학공학소재연구정보센터
Chemical Physics Letters, Vol.705, 71-77, 2018
Activation of hydrogen iodide on silver tetramers: Role of confinement
We report the H-I bond activation on free and confined silver tetramer clusters using the first principles approach. The objective of this study is to underscore the effect of confinement on the chemical reactivity of Ag-4. All calculations were carried out under the density functional theory formalism using both atomic and plane wave basis sets. We have used armchair carbon nanotube as a model system for confinement. The results show that the interaction energy is increased inside nanotube, leading to enhanced bond stretching. The origin of such effect has been demonstrated using molecular orbital theory and electronic density of state analysis. (C) 2018 Elsevier B.V. All rights reserved.