Abstract Converting N 2 O and CO into harmless gases is an effective solution for several
environmental issues. We investigate the catalytic activity of C 2 N deposited with Al, Fe and …

Tar removal is a great challenge preventing the commercialization of the biomass
gasification technology for power generation. In this study, a series of Ni/MgAl2O4 …

Catalytic conversion of N 2 O and CO to the nonharmful gases can relieve many
environmental problems caused by them. A density functional theory study is performed to …

In this work, the adsorption of CO onto the surface of the transition metal Ni at different
coverage levels was explored based on the density functional theory (DFT). The …

Density functional theory is employed to investigate the conversion of N2O and CO on Fe6M
(M= Fe, Co, Ni, Mn) clusters. Two reaction mechanisms are established in this work: the …

High efficient catalysts for hydrogen evolution reaction are crucial for hydrogen production.
As potential catalysts for hydrogen evolution reaction, Ni m Mo n (m+ n= 5) clusters have …

In this paper, the mechanisms of H 2 evolution over the Mo-Edge of 2H-MoS 2 with the
unsaturated Mo (Mo U) and S (SU) were investigated by the density functional theory. The …

This work investigated the adsorption of Eosin Y (EY) on the surface of Ru 4 and Pt 4
clusters and the UV–vis adsorption of EY by the DFT and TD-DFT method, respectively. The …

In the past few decades, cluster science has evolved and grown swiftly to emerge as a new
subject in its own right with the realization that at nanoscale, matter behaves differently from …