Selective Adsorption Function of B16C16 Nano-Cage for H2O, CO, CH4 and NO2
Selective Adsorption Function of B16C16 Nano-Cage for H2O, CO, CH4 and NO2

Shaghayegh Ariaei; Hossein Basiri; Mojtaba Ramezani

Volume 2, Issue 1 , March 2020, , Pages 18-25

https://doi.org/10.33945/SAMI/AJCB.2020.1.4

Abstract
  The interactions between boron carbide (BC) nanocluster of B16C16 and H2O, NO2, CO, and CH4 small molecules were investigated by using density functional theory (DFT) computations to ...  Read More
Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies
Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies

Shaghayegh Ariaei

Volume 1, Issue 1 , December 2019, , Pages 29-36

https://doi.org/10.33945/SAMI/AJCB.2019.1.6

Abstract
  Density functional theory (DFT) calculations have been performed to investigate the adsorption of hydrogen (H2), nitrogen (N2) and carbon monoxide (CO) diatomic gaseous molecules at ...  Read More