Edge engineering on layered WS₂ toward the electrocatalytic reduction of CO₂: a first principles study

Abstract

Transition metal dichalcogenides (TMDCs) have been modified to show excellent electrocatalytic performance for the CO2 reduction reaction (CO2RR).

Zirconium(IV) Doping Enlarging Lithium-Ion Diffusion Channel of Lithium-Rich Li2.24SrTi6O14Anode Material for High-Rate Lithium-Ion Batteries

“…Based on previous work, density functional theory (DFT) has been proved to be an efficient method to calculate the structural and electronic properties of a particular material. − All calculations of the Li 2.24 SrTi 6– x Zr x O 14 based models considered in this work were performed using DFT on the basis of the projected augmented wave and the Vienna Ab-initio Simulation Package . The pseudopotentials of general gradient approximation (GGA) with the parameters of Perdew–Burke–Ernzerhof are used for exchange–correlation function in this work to describe the interaction between the electrons and atomic nucleus. ,, In the calculations, the cut-off energy was set as 500 eV, which is tested enough and shown to be accurate for the expansion of plane waves.…”

Element screening of metal sites in Fe-based Prussian blue framework materials for ammonium ion battery applications: a first-principles study

“…All of the density-functional-theory (DFT) calculations were performed using the Vienna ab initio simulation package (VASP). 32,33 The projected augmented wave (PAW) potentials were used to analyze the interactions between core electrons and valence electrons. The generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE) functional was utilized as the exchange-correlation functional.…”

The Application of Transition Metal Sulfide Nanomaterials and Their Composite Nanomaterials in the Electrocatalytic Reduction of CO2: A Review

“…Tong et al studied the effects of engineering the edge layers of WS 2 on the electrocatalytic reduction of CO 2 using DFT calculations [166]. The aim of the modeling work was to investigate the doping of the WS 2 structure with Zn, Fe, Co, and Ni, which showed a change in the bond strength between the W and S atoms and increased electrical conductivity [166].…”

“…Tong et al studied the effects of engineering the edge layers of WS 2 on the electrocatalytic reduction of CO 2 using DFT calculations [166]. The aim of the modeling work was to investigate the doping of the WS 2 structure with Zn, Fe, Co, and Ni, which showed a change in the bond strength between the W and S atoms and increased electrical conductivity [166]. In addition, the catalytic activities of the composite materials could be increased, and an optimum catalyst was observed in the calculations using Zn as the dopant with an over-potential of −0.51 V. Fonseca et al on the other hand, used DFT calculations to study the effect of Fe doping on WS 2 [167].…”