Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi2N4 monolayer

Xiao, Chengwei; Sa, Rongjian; Cui, Zhitao; Gao, Shuaishuai; Du, Wei; Sun, Xueqin; Zhang, Xintao; Li, Qiaohong; Ma, Zuju

doi:10.1016/j.apsusc.2021.150388

Cited by 57 publications

(24 citation statements)

References 63 publications

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“…These various structures could possess great possibilities to integrate various properties and many potential applications, such as hydrogen evolution catalysts, superconducting materials, magnetic semiconductors, and so forth. In particular, some MA 2 Z 4 materials with N atoms in the outermost layer form an M 1 –N x structure by means of single metal atom doping, which may result in high NORR performance. Due to the numerous family members, it is very time-consuming and expensive to use the trial and error method to search suitable single-metal-atom dopant for various MA 2 Z 4 materials.…”

Section: Introductionmentioning

confidence: 99%

DFT Investigation of Single Metal Atom-Doped 2D MA₂Z₄ Materials for NO Electrocatalytic Reduction to NH₃

et al. 2022

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Electrochemical reduction of nitric oxide (NO) to ammonia (NH 3 ) remains a great challenge due to the difficulty of searching highly stable and active electrocatalysts. To this end, single metal atom-doped 2D MA 2 Z 4 (TM 1 /MA 2 Z 4 ) materials were systematically studied through density functional theory (DFT) calculations. Cr 1 /HfSi 2 N 4 was screened out to be the ideal candidate from 15 TM 1 /MA 2 Z 4 in the NO reduction reaction (NORR), with the lowest limiting potential of 0.11 V along the A-A-O-H pathway compared to the other nine NORR pathways. From the analysis using the molecular orbital theory, the electronic structures reveal that the surface (Z element) and sublayer (A element) atoms play a crucial role in regulating the NORR performance with different NH 2 * adsorption configurations, respectively. Our calculations provide a new design strategy of single metal atom-doped catalysts for NO electrocatalytic conversion into NH 3 .

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Section: Introductionmentioning

confidence: 99%

DFT Investigation of Single Metal Atom-Doped 2D MA₂Z₄ Materials for NO Electrocatalytic Reduction to NH₃

et al. 2022

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“…The HER performance of 2D MoSi 2 N 4 and WSi 2 N 4 can be enhanced by introducing N vacancy and doping by transition metal atoms like V, Fe, Nb, Tc, and Ta . In addition, O doping at the N site and P, Fe, and Nb doping at the Si site of 2D MoSi 2 N 4 exhibit superior HER activity . Moreover, an intercalated architecture approach is employed to predict 70 family members that are both dynamically and thermodynamically stable .…”

Section: Introductionmentioning

confidence: 99%

“…48 In addition, O doping at the N site and P, Fe, and Nb doping at the Si site of 2D MoSi 2 N 4 exhibit superior HER activity. 49 Moreover, an intercalated architecture approach is employed to predict 70 family members that are both dynamically and thermodynamically stable. 50 The recent HER studies on the MA 2 Z 4 class of material have been mainly focused on MoSi 2 N 4 and WSi 2 N 4 monolayers only, whereas other possible 2D magnetic materials of this family have not been explored.…”

Section: ■ Introductionmentioning

confidence: 99%

Theoretical Insights into the Hydrogen Evolution Reaction on VGe₂N₄ and NbGe₂N₄ Monolayers

2022

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Catalytically active sites at the basal plane of twodimensional monolayers for hydrogen evolution reaction (HER) are important for the mass production of hydrogen. The structural, electronic, and catalytic properties of two-dimensional VGe 2 N 4 and NbGe 2 N 4 monolayers are demonstrated using the first-principles calculations. The dynamical stability is confirmed through phonon calculations, followed by computation of the electronic structure employing the hybrid functional HSE06 and PBE+U. Here, we introduced two strategies, strain and doping, to tune their catalytic properties toward HER. Our results show that the HER activity of VGe 2 N 4 and NbGe 2 N 4 monolayers are sensitive to the applied strain. A 3% tensile strain results in the adsorption Gibbs free energy (ΔG H* ) of hydrogen for the NbGe 2 N 4 monolayer of 0.015 eV, indicating better activity than Pt (−0.09 eV). At the compressive strain of 3%, the ΔG H* value is −0.09 eV for the VGe 2 N 4 monolayer, which is comparable to that of Pt. The exchange current density for the P doping at the N site of the NbGe 2 N 4 monolayer makes it a promising electrocatalyst for HER (ΔG H* = 0.11 eV). Our findings imply the great potential of the VGe 2 N 4 and NbGe 2 N 4 monolayers as electrocatalysts for HER activity.

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“…The suitable electronic band gap and excellent structural and chemical stability make it a reliable candidate for various applications such as piezoelectric and water splitting. 20,21 There are also DFT studies of different members by varying the M, A, and Z elements (M = Ti, Zr, Hf, Mo, M, V, Nb, Ta; A= Si, Ge; Z = N, P, As). 21,23 Structural and dynamical stability studies of these materials pave a new path to the experimentalist to explore them for various applications.…”

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confidence: 99%

“…have successfully synthesized MoSi 2 N 4 , a member of a new MA 2 Z 4 2D family, using the chemical vapor deposition method. The suitable electronic band gap and excellent structural and chemical stability make it a reliable candidate for various applications such as piezoelectric and water splitting. , There are also DFT studies of different members by varying the M, A, and Z elements (M = Ti, Zr, Hf, Mo, M, V, Nb, Ta; A= Si, Ge; Z = N, P, As). , Structural and dynamical stability studies of these materials pave a new path to the experimentalist to explore them for various applications. − Synthesis of these materials for practical purposes without some prior knowledge of the material’s property is time/resource-consuming. Hence, DFT plays a crucial role in proposing some important material properties.…”

mentioning

confidence: 99%

Novel Two-Dimensional MA₂N₄ Materials for Photovoltaic and Spintronic Applications

Yadav

Kangsabanik

Singh

et al. 2021

J. Phys. Chem. Lett.

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We have systematically investigated a family of newly proposed twodimensional MA 2 N 4 materials (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; A = Si, Ge) using first-principles calculation. We categorize the potential of these materials into three different applications based on accurate simulation of band gap (using Hybrid HSE06 functional) and the associated descriptors. Three candidate materials (MoGe 2 N 4 , HfSi 2 N 4 , and NbSi 2 N 4 ) turn out to be extremely promising for three different applications. MoGe 2 N 4 and HfSi 2 N 4 monolayers show strong optical absorption in the visible range, including high transition probability from the valence to conduction band. The GW+BSE calculations confirm a strong excitonic effect in both the systems. With a band gap of 1.42 eV, multilayer MoGe 2 N 4 shows reasonably large simulated efficiency (∼15.40%) and hence can be explored for possible photovoltaic applications. High optical absorption, suitable band gap/edge positions, and the CO 2 activation make HfSi 2 N 4 monolayer a promising candidate for photocatalytic CO 2 reduction. NbSi 2 N 4 , on the other hand, belongs to a new class of spintronic material called a bipolar magnetic semiconductor, recommended for spin-transport-based applications.

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Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi2N4 monolayer

Cited by 57 publications

References 63 publications

DFT Investigation of Single Metal Atom-Doped 2D MA₂Z₄ Materials for NO Electrocatalytic Reduction to NH₃

DFT Investigation of Single Metal Atom-Doped 2D MA₂Z₄ Materials for NO Electrocatalytic Reduction to NH₃

Theoretical Insights into the Hydrogen Evolution Reaction on VGe₂N₄ and NbGe₂N₄ Monolayers

Novel Two-Dimensional MA₂N₄ Materials for Photovoltaic and Spintronic Applications

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Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi2N4 monolayer

Cited by 57 publications

References 63 publications

DFT Investigation of Single Metal Atom-Doped 2D MA2Z4 Materials for NO Electrocatalytic Reduction to NH3

DFT Investigation of Single Metal Atom-Doped 2D MA2Z4 Materials for NO Electrocatalytic Reduction to NH3

Theoretical Insights into the Hydrogen Evolution Reaction on VGe2N4 and NbGe2N4 Monolayers

Novel Two-Dimensional MA2N4 Materials for Photovoltaic and Spintronic Applications

Contact Info

Product

Resources

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DFT Investigation of Single Metal Atom-Doped 2D MA₂Z₄ Materials for NO Electrocatalytic Reduction to NH₃

DFT Investigation of Single Metal Atom-Doped 2D MA₂Z₄ Materials for NO Electrocatalytic Reduction to NH₃

Theoretical Insights into the Hydrogen Evolution Reaction on VGe₂N₄ and NbGe₂N₄ Monolayers

Novel Two-Dimensional MA₂N₄ Materials for Photovoltaic and Spintronic Applications