Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations

First-principles study of metal Li adsorption on RE-MoSe2 surface

“…After RE doping, the work functions of the three systems become 5.26 eV, 5.25 eV, and 5.22 eV, respectively. The improvement of the work function indicates an enhanced ability of the doping system to bind electrons [27]. Due to the use of Mo site substitution doping in this study, which does not affect the mirror properties of the system, the upper and lower surfaces of the doping system remain symmetrical.…”

Fabrication of Ru nanoclusters on Co-doped NiSe nanorods with efficient electrocatalytic activity towards alkaline hydrogen evolutionviahydrogen spillover effect

“…[44][45][46] A series of models of Ru nanoclusters on Ni 1−x Co x Se nanorods are constructed (Fig. S1 †), and the calculated DF values are reduced from 0.31 eV of Ru-NiSe down to 0.18, 0.13, 0.05, −0.11 and −0.21 eV for Ru-Ni 0.95 Co 0.05 Se, Ru-Ni 0.90 Co 0.10 Se, Ru-Ni 0.85 -Co 0.15 Se, Ru-Ni 0.80 Co 0.20 Se and Ru-Ni 0.75 Co 0.25 Se, respectively (Fig.…”