Effect of MoSe₂ nanoribbons with NW30 edge reconstructions on the electronic and catalytic properties by strain engineering

Abstract

Monolayer transition metal dichalcogenides (TMD), a typical two-dimensional semiconductor, has been extensively studied for its extraordinary physical properties and utilized for nanoelectronics and optoelectronics. However, the finite samples and discontinuity...

Recent advances in molybdenum diselenide-based electrocatalysts: preparation and application in the hydrogen evolution reaction

“…In addition, the theoretical calculations showed that for the MoSe 2 nanoribbons, unsaturated Mo atoms at the edge sites induced local magnetic moments up to 0.54 mB and changed the chemical environments of adjacent Se atoms, which acted as active sites for HER with a lower onset potential of −0.04 eV. 183…”

“…During the HER process, Se 2− in MoSe 2 surface experiences an evolution from Se 2− to SeO culations showed that for the MoSe 2 nanoribbons, unsaturated Mo atoms at the edge sites induced local magnetic moments up to 0.54 mB and changed the chemical environments of adjacent Se atoms, which acted as active sites for HER with a lower onset potential of −0.04 eV. 183 For the increase in the active sites, there are many approaches to perform this aim, for example, increasing the exposed Se active sites using appropriate excess Se amount to ensure the Se adatoms on MoSe 2 forming interstitial Se-Se bonds on the basal plane, 96 by changing the surface morphology or layer composition on the substrate to fabricate more sites for the deposition of MoSe 2 hybrid nanosheets with an abundant edge and high electrical conductivity on the surface of Mo foil. 161 Heteroatom doping induced the formation of a highly active phase to increase the active composite with various electronic structures.…”

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

“…The substantial efforts have demonstrated storage capacity and energy density are vital factors to evaluate the anode materials − and must be enhanced in next-generation rechargeable batteries. Common two-dimensional (2D) materials including graphene related systems, , transition-metal dichalcogenides (TMDs) − and transition-metal carbides (MXenes), − relying on its large exposed areas and extraordinary physical and chemical properties have been viewed as highly potential electrodes candidates in LIBs. − In the theoretical aspects, graphene are utilized for electrodes in LIBs and the capacity is up to 540 mA hg –1 due to the change of electronic properties and exposed surfaces compared with commercial graphite electrodes . Silicene anode for LIBs can provide a higher charging capacity of 954 mA hg –1 with a substrate and corresponding lower Li diffusion barrier of <0.6 eV. , Monolayer borophene with and without vacancy defects exhibit robust metallic character during the lithiation process and high storage capacity ranging from 1240 to 1984 mA hg –1 . , However, the actual performance of the 2D materials anode is not as high as theoretical predictions.…”

Structural Characterization of Boron Sheets beyond the Monolayer and Implication for Experimental Synthesis and Identification

“…Borophene, a novel 2D material with rich polymorphism and anisotropic metallic behavior, holds great promise for energy storage of ion batteries, 15−22 lithium−sulfur batteries, 23−25 and energy conversion of electrochemical catalysis, 26−32 and the performance is comparable to other common 2D materials. 33,34 The successful synthesis of monolayer borophene and the identification of atomic structures in experiments are inseparable from the above characterization methods. 7,35,36 After that, boron sheets beyond monolayer with higher stability and superior antioxidation are predicted in theory, which can be attributed to the formation of pillars and strong coupling strength between interlayers.…”

“…Borophene, a novel 2D material with rich polymorphism and anisotropic metallic behavior, holds great promise for energy storage of ion batteries, − lithium–sulfur batteries, − and energy conversion of electrochemical catalysis, − and the performance is comparable to other common 2D materials. , The successful synthesis of monolayer borophene and the identification of atomic structures in experiments are inseparable from the above characterization methods. ,, After that, boron sheets beyond monolayer with higher stability and superior antioxidation are predicted in theory, which can be attributed to the formation of pillars and strong coupling strength between interlayers. − In addition, 3D-boron clusters intercalated into layered hydroxides could be utilized in superacid storage and dynamical disordering in MgB 2 materials in hydrogen storage performance . It is worth noting that recent experiments successfully fabricated quasi-freestanding bilayer borophene on Ag(111) and Cu(111) surfaces, and the metallicity is preserved. , In addition, the vibrational modes of bilayer borophene on the Ag(111) substrate found coupling interactions between boron sheets and substrate in visible and IR regions, and the strongest vibration occurred at the interlayer chemical bonds of boron atoms, further proposing the huge potential in optoelectronic devices.…”