Density functional theory(DFT)calculations were used to study the mechanisms for hydrogenation of carbon dioxide catalyzed by the tetraphos-ligated(PP3: P(C
We performed calculations based on density functional theory and experimental studies to investigate the confinement effects in carbon nanotubes.We found in
We present molecular simulation evidences of spontaneous formation of quasi-1D(Q1D)hydrogen gas hydrate within certain single-walled carbon nanotubes(SW-CNT