Search

The influences of transition metals (Sc, Ti, V, Cr and Mn) doping at different distances on the stability, electronic structure, conductivity and optical properties of CdS are studied by using VASP code. The results show that the Cr-doped CdS is easy to form, followed by V, Ti, Sc and Mn. The next nearest-neighbor doping is the most stable in each transition metal-doped system. The band-gaps gradually decrease with the order of Sc, Ti, V, Cr, Mn-doping, all doped systems become the degenerate semiconductor. Doping not only enhances conductivity, but also improves photocatalytic performance, especially Mn-doped CdS has obvious improvement. The absorption intensity in the visible light range of the single-doping is more than that of two atoms doped system in different distances, of which Mn and Cr single-doping are the most prominent.

The development of low-cost, high-performance electrocatalysts for hydrogen precipitation reactions is the key to solving the energy crisis. Metal organic framework (MOFs) with metal centers and organic ligands are one of the ideal materials for the preparation of non-precious metal carbon-based HER electrocatalysts. In this work, a series of transition metal-doped nano-superstructures carbon-based materials NiMC (M = Fe, Co, Cu) were designed and prepared by introducing different transition metal atoms using Ni-MOF as precursors. And the effect of transition metal doping on the electrocatalytic hydrogen precipitation performance of Ni-MOF has been systematically investigated. Nitrogen adsorption tests have shown that the NiFeC catalyst has the highest specific surface area. The overpotential was only 69 mV at a current density of 10 mA cm−2 in an alkaline electrolyte and exhibited excellent stability. Density functional theory (DFT) calculations show that the electronic interactions between Fe and Ni are tuned after Fe atom doping, which optimizes the hydrogen adsorption energy leading to the excellent HER catalytic performance of NiFeC. [ABSTRACT FROM AUTHOR]

• The structural characteristics and optical characteristics of Sc, Ti, V, Cr and Mn-doped CdS are systematically studied. • The effective mass-related characteristics are studied. • The influence of doped distance between transition metals on the structure and optical properties of CdS. The influences of transition metals (Sc, Ti, V, Cr and Mn) doping at different distances on the stability, electronic structure, conductivity and optical properties of CdS are studied by using VASP code. The results show that the Cr-doped CdS is easy to form, followed by V, Ti, Sc and Mn. The next nearest-neighbor doping is the most stable in each transition metal-doped system. The band-gaps gradually decrease with the order of Sc, Ti, V, Cr, Mn-doping, all doped systems become the degenerate semiconductor. Doping not only enhances conductivity, but also improves photocatalytic performance, especially Mn-doped CdS has obvious improvement. The absorption intensity in the visible light range of the single-doping is more than that of two atoms doped system in different distances, of which Mn and Cr single-doping are the most prominent. [ABSTRACT FROM AUTHOR]