First-principles screening of Pt doped Ti2CNL (N = O, S and Se, L = F, Cl, Br and I) as high-performance catalysts for ORR/OER

Ma, Ninggui; Wang, Yuhang; Zhang, Yaqin; Liang, Bochun; Zhao, Jun; Fan, Jun

doi:10.1016/j.apsusc.2022.153574

Cited by 37 publications

(11 citation statements)

References 57 publications

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“…[ 78 ] Furthermore, Ma et al studied the effect of supports on bifunctional ORR/OER performance and discovered the η , η 10 , and Δ E ( E η10 − E 1/2 ) of Pt–V S –Ti 2 CSBr, Pt–V I –Ti 2 COI, and Pt–V S –Ti 2 CSBr as ORR, OER, and ORR/OER catalysts were 0.35, 0.34, and 0.79 V, respectively. [ 79 ]…”

Section: Applications Of Mxene‐based Sacsmentioning

confidence: 99%

“…[78] Furthermore, Ma et al studied the effect of supports on bifunctional ORR/OER performance and discovered the η, η 10 , and ΔE (E η10 À E 1/2 ) of Pt-V S -Ti 2 CSBr, Pt-V I -Ti 2 COI, and Pt-V S -Ti 2 CSBr as ORR, OER, and ORR/ OER catalysts were 0.35, 0.34, and 0.79 V, respectively. [79] Kuznetsov et al synthesized a highly dispersed singleiron-atom catalyst by injecting 1 mol% iron atoms into the Mo vacancy of Mo 2 CT x . [47] Under oxygen reduction conditions, Mo 2 CT x :Fe would degrade in situ to a carbon skeleton to form Fh/C, in which the ferric hydroxide species were the true active species to activate ORR (Figure 11a).…”

Section: Oxygen Electrode Reactionmentioning

confidence: 99%

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Applications of MXene‐Based Single‐Atom Catalysts

Bai

Guan

2023

Small Structures

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Catalytic science, including heterogeneous catalysis, homogeneous catalysis, and enzyme catalysis, is involved in various fields of production and life, including energy, pharmaceuticals, environmental protection and so on. Thereinto, heterogeneous catalysis, which is usually driven by metal-based catalysts, effectively reduces production costs due to its easy recovery nature and thus plays a dominant role in industrial production. However, the distribution of active sites in heterogeneous catalysts is uncontrollable, and it is difficult to utilize the structure-activity relationship to adjust the catalyst performance. Through reducing the size of the nonmetallic catalyst and increasing the exposure of the active site, the catalytic performance can be significantly improved. Thus, design and synthesis of catalysts on atomic scale is an efficient strategy to improve catalytic activity.In 2011, Zhang et al. prepared atomically dispersed Pt species and proposed the concept of single-atom (SA) catalyst for the first time, defining single-atom catalysts (SACs) as a supported catalyst in which metal species are dispersed in the form of isolated atoms. [1] Compared with traditional catalysts, SACs have an atomic utilization efficiency of 100%, and can achieve high catalytic performance under low metal load, which greatly reduces the production cost. [2] Shi et al. loaded only 4.1 wt% Pt SAs on the surface of MoSe 2 , showing excellent alkaline electrocatalytic hydrogen evolution performance. [3] In addition, SACs have the properties of reusability and controllable structure, which combine the advantages of homogeneous and heterogeneous catalysis. [4,5] Usually, single-metal sites have uniform and adjustable coordination structures, showing the superiority of catalyzing specified reactions and improving product selectivity. By changing the activation temperature, Ren et al. synthesized Pt SAs with different electronic environment and oxidation state on Fe 2 O 3 in a controllable manner. [6] Moreover, Pd SAs with different coordination are synthesized by replacing different organic ligands, and the Pd@POL-1 coordinated with organic phosphine showed high catalytic selectivity for the hydrosilylation reaction of internal alkyne. [7] Due to the high cohesive energy, individual metal atoms tend to aggregate to form nanoclusters. [8] To obtain stable and highly dispersed metal atoms, it is usually necessary to anchor the isolated metal atoms onto a substrate, where strong charge transfer would occur through the bonding of the metal atoms to the reactive sites on the substrate. Metal oxide, metal-organic framework, molybdenum disulfide, graphene, and so on are common carriers that can be used to fix metal atoms. [9][10][11][12][13] Among them, 2D materials show good application prospects due to large specific surface area. [14,15] As a new type of 2D materials, metallic carbides, nitrides, or carbonic nitrides (MXenes), with the general structure of M n þ 1 X n T x , where M is transition metal (TM), X is carbon/nitrogen elemen...

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Section: Applications Of Mxene‐based Sacsmentioning

confidence: 99%

Section: Oxygen Electrode Reactionmentioning

confidence: 99%

Applications of MXene‐Based Single‐Atom Catalysts

Bai

Guan

2023

Small Structures

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“…[174] These advantages would conjointly improve bifunctional catalytic activity of SACs. To date, heteroatom doping such as doping of B, [137,175] S, [23,176] P, [145,177] F, [178][179][180] etc., into carbon matrix have been corroborated as efficient methods to enhance ORR/OER activity of SACs. Yang et al fabricated FeN 4 SACs on freestanding S-doped carbon fiber membrane (Fe-SNCFs-NH 3 ) as efficient bifunctional catalysts for ZABs as demonstrated in Figure 12a.…”

Section: Heteroatom Doping Regulationsmentioning

confidence: 99%

Bifunctional Single Atom Catalysts for Rechargeable Zinc–Air Batteries: From Dynamic Mechanism to Rational Design

Zhang,

Chen,

et al. 2023

Advanced Materials

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Ever‐growing demands for rechargeable zinc–air batteries (ZABs) call for efficient bifunctional electrocatalysts. Among various electrocatalysts, single atom catalysts (SACs) have received increasing attention due to the merits of high atom utilization, structural tunability, and remarkable activity. Rational design of bifunctional SACs relies heavily on an in‐depth understanding of reaction mechanisms, especially dynamic evolution under electrochemical conditions. This requires a systematic study in dynamic mechanisms to replace current trial and error modes. Herein, fundamental understanding of dynamic oxygen reduction reaction and oxygen evolution reaction mechanisms for SACs is first presented combining in situ and/or operando characterizations and theoretical calculations. By highlighting structure–performance relationships, rational regulation strategies are particularly proposed to facilitate the design of efficient bifunctional SACs. Furthermore, future perspectives and challenges are discussed. This review provides a thorough understanding of dynamic mechanisms and regulation strategies for bifunctional SACs, which are expected to pave the avenue for exploring optimum single atom bifunctional oxygen catalysts and effective ZABs.

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“…To date, Pt- and Ir/Ru-based efficacious catalysts are studied and have been reported for OER, because of their chemical inertness and high activity. However, their large-scale practical applications are handicapped due to high cost, poor long-term stability, and scarcity. − Therefore, non-noble rare-earth (RE)-metal-based electrocatalysts have been reported for water splitting, because of chemical, electronic, and optical properties rooting in their 4f electrons. , Several RE-metal-based electrocatalysts, such as nitrides, sulfides, oxides, selenides, carbides, phosphides, and tellurides, have been employed as an efficient catalytic active material for OER in the basic medium. − Rare-earth materials are used in various catalytic reactions, such as photoelectrocatalysis, dye degradation, water electrolysis, redox, and so on . Furthermore, oxidation states of RE-based electrode materials promoted electronic conduction in electrocatalysts.…”

Section: Introductionmentioning

confidence: 99%

Electrochemical Performance Evaluation of Bimetallic Sulfide Nanocomposite with Fullerene (CeNdS/C₆₀) for Efficient Oxygen Evolution Reaction (OER)

et al. 2023

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In recent decades, developing cost-stable electrocatalysts for oxygen evolution reactions at low overpotential has still been challenging for chemical energy conversion devices. In the present work, we have reported the facile development of the CeNdS/C 60 nanocomposite via the solution method. The covered C 60 over CeNdS is confirmed by TEM and STEM, providing strong interfacial interaction between CeNdS and C 60 . In a medium consisting of 1.00 M KOH, CeNdS/C 60 electrode displayed a very small overpotential of 346 mV and a small Tafel slope of 68 mV dec −1 at a benchmark current density. Chronoamperometric and continuous CV sweeps confirmed the good stability of this catalyst at a scan rate of 5 mV s −1 (5000 cycles). The turnover frequency of CeNdS/C 60 was 1.7 s −1 , and the corresponding electrochemically active surface area was 3057.5 cm 2 . Brunauer−Emmett−Teller (BET) surface area results also confirmed the attachment of C 60 particles with CeNdS by developing a high surface area with porous channels that further facilitate electrolyte penetration and the charge transfer rate, thus improving the OER property of CeNdS/C 60 . All performed techniques showed that the presence of Nd and C 60 ions in the CeNdS/C 60 catalyst is responsible for growing the superb intrinsic OER catalytic activity. Furthermore, these findings have revealed an excellent potential for CeS-based electrocatalysts for more electrochemical energyconversion applications.

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First-principles screening of Pt doped Ti2CNL (N = O, S and Se, L = F, Cl, Br and I) as high-performance catalysts for ORR/OER

Cited by 37 publications

References 57 publications

Applications of MXene‐Based Single‐Atom Catalysts

Applications of MXene‐Based Single‐Atom Catalysts

Bifunctional Single Atom Catalysts for Rechargeable Zinc–Air Batteries: From Dynamic Mechanism to Rational Design

Electrochemical Performance Evaluation of Bimetallic Sulfide Nanocomposite with Fullerene (CeNdS/C₆₀) for Efficient Oxygen Evolution Reaction (OER)

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First-principles screening of Pt doped Ti2CNL (N = O, S and Se, L = F, Cl, Br and I) as high-performance catalysts for ORR/OER

Cited by 37 publications

References 57 publications

Applications of MXene‐Based Single‐Atom Catalysts

Applications of MXene‐Based Single‐Atom Catalysts

Bifunctional Single Atom Catalysts for Rechargeable Zinc–Air Batteries: From Dynamic Mechanism to Rational Design

Electrochemical Performance Evaluation of Bimetallic Sulfide Nanocomposite with Fullerene (CeNdS/C60) for Efficient Oxygen Evolution Reaction (OER)

Contact Info

Product

Resources

About

First-principles screening of Pt doped Ti2CNL (N = O, S and Se, L = F, Cl, Br and I) as high-performance catalysts for ORR/OER

Electrochemical Performance Evaluation of Bimetallic Sulfide Nanocomposite with Fullerene (CeNdS/C₆₀) for Efficient Oxygen Evolution Reaction (OER)