Speaker
Description
Harnessing alternatives to fossil fuels persists to be a major problem for civilization. In this situation, effective earth-abundant water splitting catalysts are necessary to achieve a sustainable future. Here, using density functional theory (DFT) and a number of active sites on the surface selected to adsorb the H, OH, and OOH, we studied the effects of the electronic structures of VNiS2 and CoCr-LDH on both HER and OER at the atomic level. The various characteristics of pristine LDH (CoCr) and TMDC (VNiS2) have been investigated within the framework of DFT as applied in the Quantum Espresso Package. As theoretical simulations have proven to be effective in reveling the links between the electronic structure of materials and their catalytic activity. To study the performance towards HER, the hydrogen adsorption on various sites (Ni, V, and S) is examined, in VNiS2 and CoCr-LDH (Cr-top, Co-top, and hollow). For OER, the Co sites in CoCr-LDH and S sites in VNiS2 were chosen for mechanism and calculations. The analysis of HER and OER (Adsorption energy, Gibbs Free Energy, and TDOS) makes it abundantly evident that VNiS2 incredibly increase the catalytic activity in comparison to CoCr LDH. When it comes to OER activity, CoCr LDH outperform VNiS2. The results offer a fresh method for the logical design and amalgamation of top-notch catalysts for overarching water splitting.
