Nanostructured Pt-doped 2D MoSe₂: an efficient bifunctional electrocatalyst for both hydrogen evolution and oxygen reduction reactions

Abstract

From past two decades, two-dimensional transition metal dichalcogenides (2D TMDs) have dragged a lot of attentions towards electrocatalytic applications. Although, the edges of the 2D TMDs show excellent electrocatalytic performance,...

Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

“…Obviously, the first-principles is an effective method for studying the physical and chemical properties of a solid at the electronic level. [52][53][54][55] In this study, the total energy, elastic modulus, hardness and electronic structure of TiB 4 tetraborides were completed by applying the first-principles method, as implemented in CASTEP code. 56 The exchange correlation functional of TiB 4 tetraborides was used by generalized gradient approximation (GGA) with the PBE functional.…”

Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

“…Additionally, this basis set is generally used for heavy metal atoms and not for organic molecules. 62 Thus, 6-31G(d,p) was used as the one due to its relatively closer HOMO values to the experimental value (5.49 eV) of reference molecule in Table S1 †.…”

Revealing the Superior Electrocatalytic Performance of 2D Monolayer WSe2 Transition Metal Dichalcogenide for Efficient H2 Evolution Reaction

“…This is well harmonized with the other reported TMDs and Janus TMDs. [57,76,85] In the Heyrovsky reaction step, one adsorbed hydride (H • ) at the transition metal site (here W) reacts with one solvated proton of the adjacent water to form one H 2 molecule. The second reaction mechanism follows the Volmer-Tafel reaction pathway, in which after the completion of Volmer reaction step, Tafel reaction step proceeds through one H • at the transition metal site W recombines with one H • at the Se site to form H 2 molecule.…”

“…The vacuum region of 500 Å was set to avoid the interlayer interaction between two consecutive layers in the z-direction implemented in the CRYSTAL17 suite code. [35][36][37][38][39][40]57] VESTA visualization software is used for the provision of analyzation and graphical representation of the periodic optimized structures. [58,59] The equilibrium periodic 2D monolayer structure of the WSe 2 material is shown in Figure 1.…”