Tunable Photocatalytic Water Splitting Performance of Armchair MoSSe Nanotubes Realized by Polarization Engineering

et al. 2023

Molecules

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The NO reduction reaction (NORR) toward NH3 is simultaneously emerging for both detrimental NO elimination and valuable NH3 synthesis. An efficient NORR generally requires a high degree of activation of the NO gas molecule from the catalyst, which calls for a powerful chemisorption. In this work, by means of first-principles calculations, we discovered that the NO gas molecule over the Janus WSSe monolayer might undergo a physical-to-chemical adsorption transition when Se vacancy is introduced. If the Se vacancy is able to work as the optimum adsorption site, then the interface’s transferred electron amounts are considerably increased, resulting in a clear electronic orbital hybridization between the adsorbate and substrate, promising excellent activity and selectivity for NORR. Additionally, the NN bond coupling and *N diffusion of NO molecules can be effectively suppressed by the confined space of Se vacancy defects, which enables the active site to have the superior NORR selectivity in the NH3 synthesis. Moreover, the photocatalytic NO-to-NH3 reaction is able to occur spontaneously under the potentials solely supplied by the photo-generated electrons. Our findings uncover a promising approach to derive high-efficiency photocatalysts for NO-to-NH3 conversion.

Section: Introductionmentioning

confidence: 99%

Single Selenium Atomic Vacancy Enabled Efficient Visible-Light-Response Photocatalytic NO Reduction to NH3 on Janus WSSe Monolayer

Tang

et al. 2023

Molecules

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“…The corresponding mechanisms of ferroelectric photocatalysis have also been discussed in 2D AgBiP 2 Se 6 monolayers and 1D MoSSe nanotubes. 3,81 However, the large band gap of 3.16 eV for the AsSI nanowire is unfavorable for visible absorption, which is a barrier to photocatalytic water splitting.…”

Section: Band Edge Alignmentsmentioning

confidence: 99%

“…Non-centrosymmetric materials may exhibit useful pyroelectricity, piezoelectricity, and ferroelectricity, leading to their potential applications in transistors, 4 sensors, 24,25 randomaccess memory, 26 actuators, 27,28 and photocatalysis. 2,3 Particularly, the miniaturization of electronic devices has put forward a new requirement of reduction of size of ferroelectric materials. The discovered low-dimensional vdW materials provide a broad application prospect for the further development of ferroelectric materials at the atomic scale.…”

Section: Introductionmentioning

confidence: 99%

“…Since the discovery of graphene, 1 low-dimensional materials have attracted much research attention because of their unique structures and properties. In particular, compared with three-dimensional (3D) bulk and two-dimensional (2D) sheets, one-dimensional (1D) nanowire materials not only exhibit a much larger specific surface area but also possess outstanding flexibility, which enables 1D materials for a multitude of exciting applications, such as catalysts, 2,3 transistors, 4 and flexible devices. 5 Recently many new 1D materials have been proposed theoretically and confirmed experimentally.…”

Section: Introductionmentioning

confidence: 99%

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1D group V–VI–VII ternary nanowires: moderate band gaps, easy to exfoliate from bulk, and unexpected ferroelectricity

Chen

Phys. Chem. Chem. Phys.

et al. 2023

“…Due to the superior surface-to-volume ratios and massive reaction sites, two-dimensional (2D) materials recently have been receiving attention for gas adsorption, including layered group III-VI semiconductors [ 17 , 18 ], h-BN [ 19 , 20 , 21 ], phosphorene [ 22 ], transition-metal chalcogenides (TMDs) [ 23 , 24 , 25 ], and so on. Lately, a new 2D material, namely Janus 2D TMD material, referring to layers with different surfaces, has generated urgent research interest in energy conversion applications [ 26 , 27 , 28 , 29 ]. There is a promise that the intrinsic dipole caused by the out-of-plane asymmetric structure in Janus 2D TMD materials tunes the adsorption of molecules on the surface, similar to the situation where an external vertical electric field markedly regulates the gas selectivity and sensitivity of MoS 2 [ 30 ].…”

Section: Introductionmentioning

confidence: 99%

NO2 Physical-to-Chemical Adsorption Transition on Janus WSSe Monolayers Realized by Defect Introduction

Tang

et al. 2023

Molecules

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As is well known, NO2 adsorption plays an important role in gas sensing and treatment because it expands the residence time of compounds to be treated in plasma–catalyst combination. In this work, the adsorption behaviors and mechanism of NO2 over pristine and Se-vacancy defect-engineered WSSe monolayers have been systematically investigated using density functional theory (DFT). The adsorption energy calculation reveals that introducing Se vacancy acould result in a physical-to-chemical adsorption transition for the system. The Se vacancy, the most possible point defect, could work as the optimum adsorption site, and it dramatically raises the transferred-electron quantities at the interface, creating an obviously electronic orbital hybridization between the adsorbate and substrate and greatly improving the chemical activity and sensing sensitivity of the WSSe monolayer. The physical-to-chemical adsorption transition could meet different acquirements of gas collection and gas treatment. Our work broadens the application filed of the Janus WSSe as NO2-gas-sensitive materials. In addition, it is found that both keeping the S-rich synthetic environments and applying compression strain could make the introduction of Se vacancy easier, which provides a promising path for industrial synthesis of Janus WSSe monolayer with Se vacancy.