Efficient electrocatalytic H₂ evolution mediated by 2D Janus MoSSe transition metal dichalcogenide

Abstract

Recently, 2D Janus Transition Metal Dichalcogenides (JTMDs) with asymmetric electronic structures are inviting an intense research interest in modern science and technology. Using the first principles-based periodic hybrid dispersion-corrected Density...

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

“…50,51 This is a well-established molecular cluster model system to investigate electrocatalytic activities, such as the HER, and there are several studies about the cluster model systems like MoS 2 , MoSSe and Mn-doped MoS 2 , which can be found in ref. 9, 50 and 51. The results showed that the Se-edges of the 2D MoSe 2 have similar hydrogen binding as the Mo-edge of MoSe 2 , i.e.…”

“…60 This mixed kind of basis set has been extensively used to study the transition metal containing systems in density functional theory methods to explore the chemical reactions, and provides reliable results. 50,51,59…”

“…60 This mixed kind of basis set has been extensively used to study the transition metal containing systems in density functional theory methods to explore the chemical reactions, and provides reliable results. 50,51,59 The zero-point vibrational energy (ZPE) and frequencies were calculated at the equilibrium geometry of all the intermediates using the same methods and basis sets. Transitions states (TSs) were observed and confirmed by obtaining only one imaginary frequency (negative value) in the modes of vibrations with intrinsic reaction coordinate (IRC) calculations.…”

“…To validate that the cluster model has the same chemical properties as the periodic Mo-edge, we calculated the binding energy of a hydrogen atom to both the cluster and the periodic slab, both under vacuum conditions followed by previous works. 50,51 In both cases, we reference the free H atom energy to that of 1/2 H 2 molecule. The hydrogen adsorption energy (electronic energy) has been calculated considering the finite non-periodic molecular cluster models of both the pristine MoSe 2 and Pt-MoSe 2 TMDs and their periodic 2D slab models to validate the chemical properties of both the cluster and periodic systems.…”

Elucidating the oxygen reduction reaction mechanism on the surfaces of 2D monolayer CsPbBr3 perovskite

“…; however, both the approaches provide comparable findings and outcomes, i.e., both the VASP and CRYSTAL17 codes provide similar results. 45,48,56,57 VESTA, 58 a visualization code, was used to create graphics and analyze the crystal structure of all the systems.…”