Activating transition metal dichalcogenide monolayers as efficient electrocatalysts for the oxygen reduction reaction<i>via</i>single atom doping

Tian, Shufang; Tang, Qing

doi:10.1039/d1tc00668a

Cited by 43 publications

(34 citation statements)

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“…The thermodynamic volcano diagram obtained based on the calculated adsorption energy of intermediates clearly indicates that Co or Ni‐doped 1 T ‐TiS 2 , 1 T ‐ZrS 2 , 1 T ‐NbS 2 , 1 T ‐TaS 2 , 2 H ‐TiS 2 and 2 H ‐TaS 2 acted as convenient ORR catalysts with overpotentials in the range of 0.32‐0.55 V, comparable to those of state‐of‐the‐art Pt/C catalysts. [ 334 ] The study further revealed that nonmetal doping, such as N or P doping, is also capable of effectively activating ORR activity with an overpotential range of 0.3–0.75 V, as shown in Figure 13c. Xiao et al.…”

Section: Transition Metal Non‐oxides: Structure and Electrocatalytic ...mentioning

confidence: 88%

“…[329,333] Recently, Tian and Tang, through systematic DFT calculations, stated that the surface S-layer on transition metal dichalcogenides is not effective for the ORR, which is limited by nonbonded ORR species, but when a defect is introduced by doping with a foreign material, the catalyst eventually turns into a good ORR catalyst. [334] They theoretically examined the catalytic performances of a series of pristine TMS 2 in different phase structures (1T-TMS 2 , 2H-TMS 2 ) and found that they exhibited quite poor activity toward the ORR due to a high adsorption energy barrier for ORR intermediates. However, the doping approach by first-row transition metals, such as Ni, Co and Fe, eventually served as positively charged centers and thereby enhanced O 2 adsorption and subsequently promoted hydrogenation reactions.…”

Section: Electrocatalytic Applicationsmentioning

confidence: 99%

“…c1) Volcano diagram representing the thermodynamic activity of different transition metal‐doped TMDs toward the ORR mechanism and c2) the effect of heteroatom doping in TMDs showing overpotentials for OER activity. [ 334 ] Reproduced with permission. Copyright 2021, Royal Society of Chemistry.…”

Section: Transition Metal Non‐oxides: Structure and Electrocatalytic ...mentioning

confidence: 99%

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Transition Metal Non‐Oxides as Electrocatalysts: Advantages and Challenges

Das

Sinha

Roy

2022

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energy crisis. To satisfy this surging global energy demand, people often tend to use nonrenewable resources (coal, petroleum, natural gas, etc.), which generates an enormous amount of greenhouse gases, causing great obstacles for the development of a healthy human society. [1] To avoid such unhealthy environmental pollution, the use of renewable energy resources such as wind, solar, hydroelectric power, etc., over the past few years has served as the top priority to meet the global energy demand. The advancement of science and technology and the global realization of escalating energy demand have led the present generation to explore clean energy sources as future alternatives due to their easy accessibility and high energy density. [2,3] Consequently, in recent years, energy conversion technologies focusing on the conversion of renewable energies (wind, water, etc.) into easily stored chemical energy is attracting much attention. [4][5][6] The electrochemical splitting of water molecules to generate highly efficient hydrogen and oxygen is considered to be one of the promising methods for the generation of green hydrogen as a clean fuel alternative to fossil fuel. [7][8][9][10][11] Hydrogen, present in abundance, with zero carbon emissions and high energy yield, is considered an efficient energy carrier similar to electricity and batteries. The electrocatalytic process in an electrolyzer involves hydrogen generation at the cathode based on the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) at the anode. [12,13] However, in practical applications, the largescale utilization of water electrolysis is seriously hindered due to the sluggish kinetics of OER and lack of stability of the electrocatalyst. [14] The sluggish reaction kinetics of OER are due to the four-electron transfer reaction, which requires overcoming a considerable amount of activation energy barrier corresponding to the breaking of the O-H bond and the formation of the O-O double bond, unlike HER, involving only two electron-transfer reactions. On the other hand, the oxygen reduction reaction (ORR), as a very important part of fuel cell applications, also requires four electron transfer pathways to dissociate the O-O double bond with slow reaction kinetics. To overcome the sluggish kinetics of OER, diverse studies have been devoted to designing electrocatalysts to facilitate the process. Undoubtedly, noble metal (Ru, Ir)-based electrocatalysts well served in minimizing the required activation energy, The identification of hydrogen as green fuel in the near future has stirred global realization toward a sustainable outlook and thus boosted extensive research in the field of water electrolysis focusing on the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR). A huge class of compounds consisting of transition metalbased nitrides, carbides, chalcogenides, phosphides, and borides, which can be collectively termed transition metal non-oxides (TMNOs), has emerged recently as an ef...

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Section: Transition Metal Non‐oxides: Structure and Electrocatalytic ...mentioning

confidence: 88%

Section: Electrocatalytic Applicationsmentioning

confidence: 99%

Section: Transition Metal Non‐oxides: Structure and Electrocatalytic ...mentioning

confidence: 99%

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Transition Metal Non‐Oxides as Electrocatalysts: Advantages and Challenges

Das

Sinha

Roy

2022

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“…18−21 Encouraged by graphene and carbon-based materials, more and more 2D materials have been increasingly explored as catalysts in ORR/ OER, such as BN, 22,23 MXenes, 24 phosphorene, 25−27 and 2D transition-metal-dichalcogenides (TMDs). 28,29 Recently, a new type of 2D material has garnered a great deal of attention. Ren and co-workers successfully synthesized 2D layered MoSi 2 N 4 with semiconductor properties (band gap ∼1.94 eV), high strength (∼66 GPa), and excellent stability by chemical vapor deposition (CVD).…”

Section: Introductionmentioning

confidence: 99%

“…The 2D graphene-based materials have gained much attention as active OER and ORR catalysts due to their high conductivity, low cost, and large surface area . Other carbon-based nanostructures with high electronic conductivity and uniformly distributed active sites are also widely studied as ORR catalysts. − Particularly, the transition metal/nitrogen doped carbon materials (M–N–C), such as Fe–N–C and Co–N–C, have attracted tremendous research interests due to their low price and superior activity. − Encouraged by graphene and carbon-based materials, more and more 2D materials have been increasingly explored as catalysts in ORR/OER, such as BN, , MXenes, phosphorene, − and 2D transition-metal-dichalcogenides (TMDs). , …”

Section: Introductionmentioning

confidence: 99%

First-Principles Studies on Electrocatalytic Activity of Novel Two-Dimensional MA₂Z₄ Monolayers toward Oxygen Reduction Reaction

2021

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Inspired by the recent experimental advance in the fabrication of a new type of two-dimensional (2D) material, MoSi 2 N 4 and WSi 2 N 4 , in this work we performed density functional theory (DFT) calculations to explore the electrocatalytic feature of the new MA 2 Z 4 family in oxygen reduction reaction (ORR). Through different combinations of the M, A, and Z elements (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; A = Si or Ge; Z = N, P, or As), we predicted about 42 MA 2 Z 4 compounds that share the same structural framework as MoSi 2 N 4 /WSi 2 N 4 are dynamically stable. Most of them prefer the four-electron (4e − ) mechanism to produce H 2 O, and their ORR activity follows a general trend as MGe 2 As 4 > MSi 2 As 4 > MSi 2 N 4 > MSi 2 P 4 > MGe 2 P 4 ≈ MGe 2 N 4 . Among them, four of them (VGe 2 As 4 , CrGe 2 As 4 , VSi 2 As 4 , and NbSi 2 As 4 ) are screened out to be highly promising electrocatalysts with small overpotential around 0.5−0.6 V. The topmost surface As acts as the active site, and the p-band center of the As atom is found to show correlation with the adsorption strength of the critical intermediate. In particular, CrGe 2 As 4 exhibits outstandingly high ORR activity with ultralow overpotential (0.49 V) comparable to the Pt-based catalysts. The metallic conductivity and the moderate adsorption and orbital hybridization between As and O* intermediate are responsible for the exceptional activity. Our investigations verify the promising catalytic performance of the emerging 2D MA 2 Z 4 , which would stimulate the future efforts in their synthesis and electrocatalytic applications in oxygen reduction and other advanced applications.

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Latest Innovations in 2D Flexible Nanoelectronics

2023

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Two‐dimensional (2D) materials with dangling‐bond‐free surfaces and atomically thin layers have been shown to be capable of being incorporated into flexible electronic devices. The electronic and optical properties of 2D materials can be tuned or controlled in other ways by using the intriguing strain engineering method. We condensed the latest and encouraging techniques in regards to creating flexible 2D nanoelectronics in this review article. These techniques have the potential to be used in a wider range of applications in the near and long term. It is possible to use ultrathin 2D materials 2D materials (graphene, BP, WTe2, VSe2 etc.) and 2D transition metal dichalcogenides (2D TMDs) in order to enable the electrical behavior of the devices to be studied. A category of materials was produced on smaller scales by exfoliating bulk materials, whereas chemical vapor deposition (CVD) and epitaxial growth were employed on larger scales. The overview of our review paper highlights two distinct requirements, which include from a single semiconductor or with van der Waals heterostructures of various nanomaterials. They include where strain must be avoided, such as solutions in order to produce strain‐insensitive devices, and they include where strain is required, such as pressure‐sensitive outcomes. Stretchable nanoelectronics' use in e‐skin as well as a comparison of the features and functionality of 2D flexible electronic devices are all discussed as methods in order to impart stretchability in addition to material and structural engineering. Finally, the points‐of‐view about the current difficulties and possibilities in regards to using 2D materials in flexible electronics are provided.This article is protected by copyright. All rights reserved

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Activating transition metal dichalcogenide monolayers as efficient electrocatalysts for the oxygen reduction reactionviasingle atom doping

Abstract: Recent studies in 2D transition-metal-dichalcogenides (TMDs) for electrocatalytic applications have mainly concentrated on MoS2, while the catalytic properties of the majority of TMDs with other metal compositions remain uncovered. This...

Cited by 43 publications

References 69 publications

Transition Metal Non‐Oxides as Electrocatalysts: Advantages and Challenges

Transition Metal Non‐Oxides as Electrocatalysts: Advantages and Challenges

First-Principles Studies on Electrocatalytic Activity of Novel Two-Dimensional MA₂Z₄ Monolayers toward Oxygen Reduction Reaction

Latest Innovations in 2D Flexible Nanoelectronics

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Activating transition metal dichalcogenide monolayers as efficient electrocatalysts for the oxygen reduction reactionviasingle atom doping

Abstract: Recent studies in 2D transition-metal-dichalcogenides (TMDs) for electrocatalytic applications have mainly concentrated on MoS2, while the catalytic properties of the majority of TMDs with other metal compositions remain uncovered. This...

Cited by 43 publications

References 69 publications

Transition Metal Non‐Oxides as Electrocatalysts: Advantages and Challenges

Transition Metal Non‐Oxides as Electrocatalysts: Advantages and Challenges

First-Principles Studies on Electrocatalytic Activity of Novel Two-Dimensional MA2Z4 Monolayers toward Oxygen Reduction Reaction

Latest Innovations in 2D Flexible Nanoelectronics

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First-Principles Studies on Electrocatalytic Activity of Novel Two-Dimensional MA₂Z₄ Monolayers toward Oxygen Reduction Reaction