Density functional theory calculation on two-dimensional MoS2/BiOX (X = Cl, Br, I) van der Waals heterostructures for photocatalytic action

Gao, Bin; Zhang, Jinrong; Chen, Lang; Guo, Jinsong; Shen, Sheng; Au, Chak Tong; Yin, Shuang‐Feng; Cai, Meng‐Qiu

doi:10.1016/j.apsusc.2019.06.201

Cited by 76 publications

(30 citation statements)

References 64 publications

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“…Furthermore, the charge transfer following type II heterojunction leading to accumulation of the main oxidative holes on VB of MoS 2 and the main reductive electrons on CB of g-C 3 N 4 which both are weaker driving force. Meanwhile, in step scheme (S-scheme) model, as report by density functional theory calculation in the previous publications 63 – 65 , the work function of g-C 3 N 4 (4.67 eV) is much lower than that of MoS 2 (5.69 eV) leading to electron transfer from g-C 3 N 4 to MoS 2 at their heterojunction interface. This induces an electron depletion region on MoS 2 and an electron accumulation layer on g-C 3 N 4 at their interface.…”

Section: Resultsmentioning

confidence: 95%

One-pot synthesis of S-scheme MoS2/g-C3N4 heterojunction as effective visible light photocatalyst

Huu

Thi

Nguyen

et al. 2021

Sci Rep

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Despite pioneering as the holy grail in photocatalysts, abundant reports have demonstrated that g-C3N4 performs poor photocatalytic activity due to its high recombination rate of photo-induced charge carriers. Many efforts have been conducted to overcome this limitation in which the semiconductor–semiconductor coupling strategies toward heterojunction formation were considered as the easiest but the most effective method. Herein, a one-pot solid-state reaction of thiourea and sodium molybdate as precursors at different temperatures under N2 gas was applied for preparing composites of MoS2/g-C3N4. The physicochemical characterization of the final products determines the variation in contents of components (MoS2 and g-C3N4) via the increase of synthesis temperature. The enhanced photocatalytic activity of the MoS2/g-C3N4 composites was evaluated by the degradation of Rhodamine B in an aqueous solution under visible light. Therein, composites synthesized at 500 °C showed the best photocatalytic performance with a degradation efficiency of 90%, much higher than that of single g-C3N4. The significant improvement in photocatalytic performance is attributed to the enhancement in light-harvesting and extension in photo-induced charge carriers’ lifetime of composites which are originated from the synergic effect between the components. Besides, the photocatalytic mechanism is demonstrated to well-fit into the S-scheme pathway with apparent evidences.

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Section: Resultsmentioning

confidence: 95%

One-pot synthesis of S-scheme MoS2/g-C3N4 heterojunction as effective visible light photocatalyst

Huu

Thi

Nguyen

et al. 2021

Sci Rep

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“…Bader charge analysis was used to study the charge transfer between MoS 2 and the perovskite. [ 20 ] The binding energy E b of the heterointerface was calculated using the following formula [ 21 ]

\begin{matrix} E_{b} = E_{tot} ({MoS}_{2} @ {SMO}_{C}) - E_{tot} ({MoS}_{2}) - E_{tot} ({SMO}_{C}) \end{matrix}

where E tot (MoS 2 @SMO C ), E tot (MoS 2 ), and E tot (SMO C ) were the total electronic energies of the heterostructure, the MoS 2 layer, and the perovskite slab, respectively.…”

Section: Methodsmentioning

confidence: 99%

Unlocking the Potential of Mechanochemical Coupling: Boosting the Oxygen Evolution Reaction by Mating Proton Acceptors with Electron Donors

Curcio

Wang

et al. 2020

Adv Funct Materials

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The oxygen evolution reaction (OER) is the bottleneck of many sustainable energy conversion systems, including water splitting technologies. The kinetics of the OER is generally sluggish unless precious metal‐based catalysts are used. Perovskite oxides have shown promise as alternatives to these expensive materials. However, for several perovskites, including SrCoO3−δ, the rate‐limiting step is proton‐transfer. In this study, it is shown that such a kinetic limitation can be overcome by coupling those perovskites with MoS2 mechanochemically. By studying composites of SrMO3−δ (M = Co, Fe, Ti) and MoS2, the role that the formed heterointerfaces play in enhancing the activity is investigated. Mechanochemically mating SrCoO3−δ and MoS2 increases the mass activity toward OER by a factor of ten and led to a Tafel slope of only 37 mV dec−1. In contrast, combining MoS2 with SrFeO3−δ or SrTiO3−δ, two materials whose OER is not limited by proton‐transfer, does not result in an improvement of the performance. The experimental measurements and first‐principle calculations reveal that the MoS2 at the MoS2@SrCoO3−δ heterointerfaces is both an electron and a proton acceptor, thereby facilitating deprotonation of the perovskite and resulting in faster OER kinetics.

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“…The bismuth oxyhalide BiOX (X=Cl, Br, I) plays an important role in the field of photocatalysis [2]. Among them, BiOCl has received extensive attention in many fields owing to its IEF and unique layered structure [24,25], However, owing to its relatively wide band gap (3.19 eV [24,25]), it will only respond under ultraviolet radiation. On the other hand, molybdenum disulfide (MoS 2 ) is the most representative of 2D material in transition-metal dihalides [26,27].…”

Section: Introductionmentioning

confidence: 99%

Bridge role of weak chemical bonding in photocatalytic performance of asymmetric 2H-MoS₂/BiOCl Janus heterostructure

Zhao

Zhen-yi

et al. 2022

Mater. Res. Express

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The geometric and electronic structure, partial (band decomposed) charge density, charge transfer, electron localization function and photocatalytic mechanism of the asymmetric 2H-MoS2/BiOCl Janus heterostructure were systematically studied with first-principles density functional theory. Our calculations showed that there exist several newly formed weak Bi-S bonds with shorter bond lengths between BiOCl and 2H-MoS2 which act as an electron transport bridge along the direction perpendicular to the heterojunction interface. This newly weak bonds lead to the formation of occupied shallow defect levels approximately 0.0-0.9 eV below the bottom of the conduction band. Electrons located at these defect levels can easily jump into the conduction band as a donor energy level under thermal fluctuations and simultaneously further promote the effective separation of photo-generated electron-hole pairs in the BiOCl. The photogenerated electrons located around Bi-atom layer in the conduction band of BiOCl transfer to the valence band of 2H-MoS2 around the S-atom layer through the interface of the asymmetric 2H-MoS2/BiOCl Janus heterostructure, which significantly reduce photo-generated holes in the 2H-MoS2 and electrons in the BiOCl. The large numbers of photogenerated electrons from the 2H-MoS2 cannot recombine with holes owing to lack of sufficient holes. They will move to the surface and greatly improve the hydrogen production activity in the 2H-MoS2. While the photogenerated holes from the BiOCl will significantly improve the ability of BiOCl to oxidize pollutant in the water owing to the absence of sufficient electrons. Our studies provide new way for the design of asymmetric Janus double-layer heterostructures with newly formed weak chemical bonding.

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Density functional theory calculation on two-dimensional MoS2/BiOX (X = Cl, Br, I) van der Waals heterostructures for photocatalytic action

Cited by 76 publications

References 64 publications

One-pot synthesis of S-scheme MoS2/g-C3N4 heterojunction as effective visible light photocatalyst

One-pot synthesis of S-scheme MoS2/g-C3N4 heterojunction as effective visible light photocatalyst

Unlocking the Potential of Mechanochemical Coupling: Boosting the Oxygen Evolution Reaction by Mating Proton Acceptors with Electron Donors

Bridge role of weak chemical bonding in photocatalytic performance of asymmetric 2H-MoS₂/BiOCl Janus heterostructure

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Density functional theory calculation on two-dimensional MoS2/BiOX (X = Cl, Br, I) van der Waals heterostructures for photocatalytic action

Cited by 76 publications

References 64 publications

One-pot synthesis of S-scheme MoS2/g-C3N4 heterojunction as effective visible light photocatalyst

One-pot synthesis of S-scheme MoS2/g-C3N4 heterojunction as effective visible light photocatalyst

Unlocking the Potential of Mechanochemical Coupling: Boosting the Oxygen Evolution Reaction by Mating Proton Acceptors with Electron Donors

Bridge role of weak chemical bonding in photocatalytic performance of asymmetric 2H-MoS2/BiOCl Janus heterostructure

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Density functional theory calculation on two-dimensional MoS2/BiOX (X = Cl, Br, I) van der Waals heterostructures for photocatalytic action

Bridge role of weak chemical bonding in photocatalytic performance of asymmetric 2H-MoS₂/BiOCl Janus heterostructure