Single-cluster anchored on PC monolayer as high-performance electrocatalyst for carbon dioxide reduction reaction: First principles study.

Tremendous challenges remain to develop high-efficient catalysts for carbon dioxide reduction reaction (CORR) owing to the poor activity and low selectivity. However, the activity of catalyst with single active site is limited by the linear scaling relationship between the adsorption energy of intermediates. Motivated by the idea of multiple activity centers, triple metal clusters (M = Cr, Mn, Fe, Co, Ni, Cu, Pd, and Rh) doped PC monolayer (M@PC) were constructed in this study to investigate the CORR catalytic performance via density functional theory calculations.

Adsorption of sulfur-containing contaminant gases by pristine, Cr and Mo doped NbSmonolayers based on density functional theory.

The adsorption and sensor performance of hazardous gases containing sulfur (SO, HS and SO) on pristine, Cr and Mo doped NbSmonolayers (Cr-NbSand Mo-NbS) were investigated in detail based on density functional theory. The comparative analysis of the parameters such as density of states, adsorption energy, charge transfer, recovery time and work function of the systems showed that the pristine NbSmonolayer have poor sensor performance for sulfur-containing hazardous gases due to weak adsorption capacity, insignificant charge transfer and insignificant changes in electronic properties after gas adsorption on the surface. After doping with Cr atoms, the adsorption performance of Cr-NbSwas significantly improved, and it can be used as a sensor for SOand HS gases and as an adsorbent for SOgas.