4.7 Article

Evaluating the Oxygen Electrode Reactions of La Single-Atom Catalysts with the N/C Coordination Effect

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Does the Oxygen Evolution Reaction follow the classical OH*, O*, OOH* path on single atom catalysts?

Ilaria Barlocco et al.

Summary: The Oxygen Evolution Reaction (OER) is a crucial step in water splitting, and it has been assumed that the mechanism on single atom catalysts (SACs) is the same as on metal and oxide surfaces. However, our study shows that on SACs, the OER follows a different path and forms intermediates with higher stabilities. Ignoring these additional intermediates can lead to incorrect predictions of new catalysts based on screening potential structures.

JOURNAL OF CATALYSIS (2023)

Article Materials Science, Multidisciplinary

Effects of edge type and reconstruction on the electronic properties and magnetism of 1T′-ReS2 nanoribbons: A study based on DFT calculations

Simei Li et al.

Summary: Scientists have used density functional theory simulations to investigate the electronic and magnetic properties of 1T'-ReS2 nanoribbons. They found that the nanoribbons exhibit chirality-related electronic and magnetic properties, with armchair nanoribbons showing a range of electronic properties and certain nanoribbons exhibiting magnetic properties. The study also revealed that edge reconstruction can stabilize the ferromagnetic states in zigzag nanoribbons. This research provides valuable insights for tuning the properties of 1T'-ReS2 thin films and enhancing their application in integrated circuits and spintronic devices.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2023)

Article Chemistry, Physical

The graphene-supported Lanthanum oxide cluster as efficient bifunctional electrocatalyst for oxygen reaction

Daomiao Wang et al.

Summary: This paper investigates the potential of graphene-supported lanthanum oxide clusters (La2O3-Gra) as a bifunctional electrocatalyst for both the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER). The results show that the optimal catalytic site (up-down1) of the most stable configuration (O-Gra-1) modified by OH group exhibits outstanding bifunctional catalytic activity with eta ORR of 0.51 V and eta OER of 0.52 V, which can be compared to commercial Pt-based ORR catalysts and Ru/Ir-oxides OER catalysts. Furthermore, a strong scale-dependent relationship between the adsorption free energy (Delta Gads) of reaction intermediates is observed, leading to volcano plots between catalytic activity and Delta Gads, providing a valuable description for future performance prediction of structurally similar catalysts.

MOLECULAR CATALYSIS (2023)

Article Chemistry, Multidisciplinary

Saturated Coordination Lu-N6 Defect Sites for Highly Efficient Electroreduction of CO2

Luliang Liao et al.

Summary: Metal single-atom and internal structural defects often coexist in M-N-C materials obtained through pyrolysis. Understanding the correlation between them is important for efficient catalytic performance, especially for rare-earth elements. In this study, a novel single-atom catalyst based on lutetium is synthesized on a N-C support. The catalyst shows improved CO2 capture and activation, resulting in high Faradaic efficiency for CO during carbon dioxide reduction reaction.
Article Chemistry, Physical

CdN4C0-gra as efficient trifunctional electrocatalyst for the HER, OER and ORR: A density functional theory study

Luya Jin et al.

Summary: In this study, a novel Cd based electrocatalyst was investigated for hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) by density functional theory analysis. The CdN4C0-gra catalyst showed excellent electrocatalytic properties with low overpotentials, making it a promising alternative to expensive state-of-the-art catalysts.

APPLIED SURFACE SCIENCE (2023)

Editorial Material Chemistry, Inorganic & Nuclear

Computing Unknown Compounds: A Balancing Act between Science and Science Fiction

Jochen Autschbach et al.

INORGANIC CHEMISTRY (2023)

Article Electrochemistry

Density Functional Theory Study of Oxygen Evolution Reaction Mechanism on Rare Earth Sc-Doped Graphene

Yiwen Liu et al.

Summary: In this study, the catalytic performance of single-atom catalysts (SACs) systems consisting of scandium (Sc) and different N/C coordination environments (ScNxC3-x@SACs and ScNxC4-x@SACs) was systematically examined for the oxygen evolution reaction (OER). The results showed that ScNxC3-x@SACs and ScNxC4-x@SACs systems become more stable with increasing N atom doping concentration. ScN3, ScN3C, and ScN4 with better stability were selected for further research. ScN3 and ScN4 formed Sc(OH)(2)N-3 and Sc(OH)(2)N-4 structures with double-hydroxyl groups as ligands, while the strong adsorption of OH species by ScN3C caused structural instability. Sc(OH)(2)N-4 was identified as a stable and promising OER catalyst with easy desorption of O-2 and good cycle performance.

BATTERIES-BASEL (2023)

Article Chemistry, Physical

Theoretical insights on oxygen electrode reactions of YNxC4-x@Gra with hydroxylation effect

Daomiao Wang et al.

Molecular Catalysis (2023)

Article Chemistry, Physical

Theoretical prediction of LaNxC4-x-doped graphene as potential bifunctional and acidic-alkaline omnipotent electrocatalysts for oxygen electrode reaction

Chao Liu et al.

Summary: The catalytic performance of rare earth LaNxC4-x-doped graphene (LaNxC4-x-Gra) catalysts in the oxygen electrode reaction has been extensively discussed in this paper. The results demonstrate that LaN2C2hex-Gra exhibits excellent OER activity in the alkaline environment with an original η OER of 0.68 V and a bifunctional activity with an η ORR of 0.56 V accompanied by OH ligands modified. Impressively, LaN2C2hex-Gra also shows remarkable OER activity in the acidic environment with an η of 0.68 V. Finally, the introduced band center scale relationship can be used to rapidly evaluate catalytic activity, providing guidance for the development of efficient rare earth single atomic catalysts.

APPLIED SURFACE SCIENCE (2023)

Article Chemistry, Physical

Coordination environments tune the activity of oxygen catalysis on single atom catalysts: A computational study

Gaofan Xiao et al.

Summary: By utilizing density functional theory calculations, this research systematically studied the ORR/OER performances of nitrogen-coordinated transition metal carbon materials and found that asymmetric tri-coordinated catalysts, particularly NiN3-C, exhibit stronger catalytic intermediate adsorption capacity and lower overpotential, making them highly efficient bifunctional catalysts for oxygen catalysis. The enhanced effect is attributed to additional orbital interaction, as evidenced by changes in d-band center and integral crystal orbital Hamilton population. This study not only provides a potential bifunctional oxygen catalyst, but also enriches knowledge in coordination engineering for tailoring the activity of single-atom catalysts.

NANO RESEARCH (2022)

Review Chemistry, Physical

Rechargeable Batteries of the Future-The State of the Art from a BATTERY 2030+Perspective

Maximilian Fichtner et al.

Summary: This review discusses the challenges in battery technology development and the research directions of the five research pillars of the European Large-Scale Research Initiative BATTERY 2030+. Topics include battery interface genome, self-healing battery materials, real-time sensing for battery health monitoring, battery manufacturability, and recyclability in battery design.

ADVANCED ENERGY MATERIALS (2022)

Article Chemistry, Physical

Double-Activator Modulation of Ultrahigh Surface Areas on Doped Carbon Catalysts Boosts the Primary Zn-Air Battery Performance

Zihao Ou et al.

Summary: This study presents an efficient strategy to design a porous-rich N, F-codoped carbon-based ORR catalyst (A-NFCF-950) by utilizing double-activator modulation. The electrochemical results indicate that A-NFCF-950 exhibits comparable ORR activity and cycling stability to Pt/C catalyst. In addition, the assembled Zn-air battery using A-NFCF-950 shows higher power density and energy density.

ACS APPLIED ENERGY MATERIALS (2022)

Article Chemistry, Physical

Single Ir atom anchored in pyrrolic-N4 doped graphene as a promising bifunctional electrocatalyst for the ORR/OER: a computational study

Xinyi Li et al.

Summary: In this study, the potential of pyrrolic-N doped graphene supported various transition metal atoms as electrocatalysts for ORR and OER was systematically explored using DFT computations. The Ir/pyrrolic-N-4-G exhibited promising bifunctional electrocatalytic performance with low overpotentials. Multiple-level descriptors were used to rationalize the high catalytic activity of Ir/pyrrolic-N-4-G for the ORR/OER.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2022)

Article Chemistry, Physical

Graphitic carbon nitride (g-C3N4) decorated with Yttrium as potential hydrogen storage material: Acumen from quantum simulations

Pratap Mane et al.

Summary: In this study, the reversible hydrogen storage properties of Y-decorated g-C3N4 nanosheets were explored for light fuel cell vehicle applications using Density Functional Theory simulations. The study found that the Y atom can strongly bind with gCN and reversibly store and release hydrogen under suitable conditions, with a storage capacity that meets the Department of Energy's standards. Additionally, the structural stability of the system was verified.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2022)

Article Chemistry, Physical

Low-Dimensional Metal-Organic Frameworks with High Activity and Selectivity toward Electrocatalytic Chlorine Evolution Reactions

Junxian Liu et al.

Summary: This study systematically investigates three low-dimensional metal-organic frameworks as electrocatalysts for chlorine evolution reaction (CER), and finds that the nickel-based dithiolene MOF exhibits high activity for CER.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

Review Electrochemistry

Review-Single-Atom Catalysts as Promising Candidates for Single-Atom Catalysts as Promising Candidates for Electrochemical Applications

Somayeh Tajik et al.

Summary: This review article focuses on the recent applications of single-atom catalysts (SACs) in electrocatalysis, including CO2 reduction, oxygen evolution, hydrogen evolution, oxygen reduction, and electrochemical detection. By precise scientific design and controllable construction of SACs, cost-effective and environmentally friendly catalysts can be obtained.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2022)

Article Chemistry, Multidisciplinary

Two-Dimensional Metal-Organic Frameworks as Ultrahigh-Performance Electrocatalysts for the Fuel Cell Cathode: A First-Principles Study

Xin Chen et al.

Summary: This study explores the oxygen reduction reaction (ORR) performance of a series of metal-organic frameworks (MOFs) catalysts using density functional theory methods. The findings suggest that catalysts with moderate binding strength exhibit higher catalytic activity, and four highly active catalysts are screened out. One of the catalysts shows a lower overpotential compared to Pt(111) and has excellent poisoning-tolerance ability towards impurity gases and fuel molecules.

LANGMUIR (2022)

Review Chemistry, Physical

Research Progress in ZIF-8 Derived Single Atomic Catalysts for Oxygen Reduction Reaction

Siqi Shen et al.

Summary: This review presents the latest advances of M-SAC-N-C catalysts derived from ZIF-8 precursors in ORR electrocatalysis, highlighting key challenges and future research directions.

CATALYSTS (2022)

Article Chemistry, Multidisciplinary

Working Zinc-Air Batteries at 80 °C

Chang-Xin Zhao et al.

Summary: This study systematically investigates the working feasibility of high-temperature zinc-air batteries and identifies the effects of the parasitic hydrogen evolution reaction on anode efficiency, as well as the cycling feasibility of zinc-air batteries at 80 degrees Celsius.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

Article Chemistry, Physical

Single Atom Catalysts: What Matters Most, the Active Site or The Surrounding?

Giovanni Di Liberto et al.

Summary: This article investigates the relationship between metal atoms and their surrounding environment in single atom catalysts (SACs). The numerical experiments reveal that changing the active site or the surrounding environment can lead to significant variations in catalytic activity. The implications of this conclusion for modeling studies of SACs are discussed.

CHEMCATCHEM (2022)

Article Chemistry, Multidisciplinary

Single-atom lanthanum on 2D N-doped graphene oxide as a novel bifunctional electrocatalyst for rechargeable zinc-air battery

Z. Yang et al.

Summary: In this study, a rare-earth lanthanum (La) was introduced into N-doped graphene oxide (NGO) to form the single-atom 2D La@NGO, which exhibited excellent oxygen reduction reaction performances and methanol tolerance. The 7%La@NGO showed the best performance among the La@NGO series, surpassing the commercial Pt/C electrocatalyst, and also exhibited good bifunctional electrocatalytic behaviors. The rechargeable zinc-air battery assembled with 7%La@NGO demonstrated high power density, large specific capacity, high rechargeable efficiency, and excellent cycling stability.

MATERIALS TODAY CHEMISTRY (2022)

Article Electrochemistry

Single atomic cobalt electrocatalyst for efficient oxygen reduction reaction

Peng Rao et al.

Summary: This study presents a single-atom catalyst, Co-SAC/NC, designed via a highly efficient plasma-bombing strategy, which exhibits robust ORR performance in an alkaline medium and excellent battery performance as an air-cathode catalyst in a zinc-air battery. Theoretical calculations reveal the structural evolution of the catalyst and the rate-determining step of the reaction.

ESCIENCE (2022)

Article Materials Science, Multidisciplinary

Cobalt phosphosulfide nanoparticles encapsulated into heteroatom-doped carbon as bifunctional electrocatalyst for Zn-air battery

Xiaolong Xu et al.

Summary: This study proposes CoPS nanoparticles encapsulated with S, P, N tri-doped carbon material as a bifunctional electrocatalyst for the oxygen evolution reaction and the oxygen reduction reaction. Density functional theory calculations show that the P element in CoPS@SPNC improves the electrical conductivity and reduces the OH* hydrogenation energy barrier, thereby enhancing the overall reaction activities. The flexible Zn-air battery with CoPS@SPNC exhibits excellent performance.

ADVANCED POWDER MATERIALS (2022)

Article Chemistry, Physical

Active oxygen promoted electrochemical conversion of methane on two-dimensional carbide (MXenes): From stability, reactivity and selectivity

Yikun Kang et al.

Summary: This study systematically investigated the effects of active oxygen (O*) on electrochemical methane conversion on 66 two-dimensional carbides (MXenes) through large-scale computations. The results showed that materials satisfying the stability condition of O* in the OER activity volcano map have potential application in methane conversion. Additionally, it was found that the p-band center of O* serves as an effective descriptor for catalyst design in terms of stability and reactivity.

JOURNAL OF CATALYSIS (2021)

Article Chemistry, Inorganic & Nuclear

Rational Design of Graphene-Supported Single-Atom Catalysts for Electroreduction of Nitrogen

Min Yan et al.

Summary: The study investigates the structural and electronic properties as well as the catalytic nitrogen reduction reaction (NRR) performance of 12 single Fe, Mo, and Ru atoms supported on defective graphene through theoretical design and first-principles calculations. Graphene with vacancies is found to be an ideal anchoring site for stabilizing isolated metal atoms, forming stable TMCx or TMNx active centers. Six promising NRR catalyst candidates with excellent activity and selectivity are screened, with RuN3 identified as the optimal catalyst with an overpotential of >= 0.10 V via the distal mechanism.

INORGANIC CHEMISTRY (2021)

Article Chemistry, Physical

Analysis on the secondary active site of FeN4-graphene for oxygen reduction reaction by DFT calculation

Meng Qin et al.

Summary: Various oxygen reduction reaction models were established in this study to identify the secondary active site for ORR in Fe-N4 catalyst model. The results showed that the carbon atom C1 adjacent to the N atom can act as a secondary active site, with the adsorption of oxygen molecules being the rate-determining step. This work explores a new ORR reaction pathway on Fe-N4 catalyst, providing an important theoretical supplement for ORR catalyst development.

CHEMICAL PHYSICS LETTERS (2021)

Review Biochemistry & Molecular Biology

Research Progress and Application of Single-Atom Catalysts: A Review

He He et al.

Summary: This article introduces the structure, characteristics, preparation methods, and applications of single-atom catalysts, as well as their potential in electrochemistry and photocatalytic reactions, and outlines the prospects and future development directions of single-atom catalysts.

MOLECULES (2021)

Article Electrochemistry

Cobalt-Phosphorus Decorated Graphene as Electrocatalyst for Oxygen Reduction Reactions: A Density Functional Theory Study

F. X. Chen et al.

Summary: This study investigates the ORR electrocatalysis catalyzed by Co/P doped graphene using density functional theory calculations. The binding strength between Co and its coordination effectively guarantees the stability of Co atomic distribution, and the P ligand is easily oxidized by OH activator to boost ORR activity.

INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE (2021)

Article Chemistry, Applied

Solid phase microwave-assisted fabrication of Fe-doped ZIF-8 for single-atom Fe-N-C electrocatalysts on oxygen reduction

Xinlong Xu et al.

Summary: A rapid and solvent-free method was developed to produce Fe-doped ZIF-8, leading to Fe-N-C catalysts with exceptional ORR performance and brilliant methanol tolerance. The assembled direct methanol fuel cells (DMFCs) showed a peak power density of 61 mW cm(-2) and extraordinary stability, indicating the promising application perspective of this strategy.

JOURNAL OF ENERGY CHEMISTRY (2021)

Article Engineering, Environmental

Multiple perovskite layered lanthanum nickelate Ruddlesden-Popper systems as highly active bifunctional oxygen catalysts

Sung Ryul Choi et al.

Summary: A systematic study was conducted on Ruddlesden-Popper structured materials for their catalytic performance in oxygen evolution and reduction reactions, resulting in the development of highly efficient bifunctional oxygen catalysts La5Ni4O13-δ and La5Ni3CoO13-δ with outstanding electrocatalytic activity.

CHEMICAL ENGINEERING JOURNAL (2021)

Review Chemistry, Physical

Toward efficient single-atom catalysts for renewable fuels and chemicals production from biomass and CO2

Yubing Lu et al.

Summary: The translation discusses the transformation of biomass and CO2 into renewable fuels and chemicals using single-atom catalysts, highlighting the potential benefits of these catalysts in terms of efficiency and thermal stability. Additionally, it compares the catalytic efficiency of various catalysts reported so far to provide a fair assessment, and provides perspectives on future research directions in this field.

APPLIED CATALYSIS B-ENVIRONMENTAL (2021)

Article Chemistry, Physical

First-principle calculations study of pristine, S-, O-, and P-doped g-C3N4 as ORR catalysts for Li-O2 batteries

Moein Mehri et al.

Summary: In this study, the ORR process on the surface of graphitic carbon nitride (g-C3N4) and S-, O-, and P-doped g-C3N4 was investigated using the DFT method. The results suggest that S-doped g-C3N4 could be a promising candidate for application in Li-O-2 battery based on the obtained overpotential values.

CHEMICAL PHYSICS LETTERS (2021)

Article Chemistry, Physical

Unravelling the origin of bifunctional OER/ORR activity for single-atom catalysts supported on C2N by DFT and machine learning

Yiran Ying et al.

Summary: This study showcases the promising bifunctional OER/ORR catalytic performance of single-atom catalysts supported on the C2N monolayer, with Rh@C2N, Au, and Pd@C2N demonstrating superior activity. The origin of this catalytic activity is revealed through DFT calculations and ML modelling, shedding light on the underlying mechanisms and element-specific activity.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

Review Chemistry, Multidisciplinary

Turning metal-organic frameworks into efficient single-atom catalysts via pyrolysis with a focus on oxygen reduction reaction catalysts

Linyu Hu et al.

Summary: This review summarizes the recent strategies of converting selected MOFs into SACs, with a focus on ORR catalysts. The strategies include direct transformation of metal sites in MOFs into single-atom sites, introduction of additional metal precursors to supplement active sites in SACs, and combination of nonmetal heteroatom-rich precursors with MOFs to provide more coordination sites for anchoring metal atoms.

ENERGYCHEM (2021)

Article Chemistry, Multidisciplinary

Rare Earth Single-Atom Catalysts for Nitrogen and Carbon Dioxide Reduction

Jieyuan Liu et al.

ACS NANO (2020)

Article Chemistry, Multidisciplinary

Antiferromagnetic Inverse Spinel Oxide LiCoVO4 with Spin-Polarized Channels for Water Oxidation

Riccardo Ruixi Chen et al.

ADVANCED MATERIALS (2020)

Review Materials Science, Multidisciplinary

Causes and detection of coalfield fires, control techniques, and heat energy recovery: A review

He-tao Su et al.

INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS (2020)

Review Electrochemistry

Lanthanum-Based Perovskites for Catalytic Oxygen Evolution Reaction

Jeferson A. Dias et al.

CHEMELECTROCHEM (2020)

Article Chemistry, Physical

Theoretical screening of di-metal atom (M = Fe, Co, Ni, Cu, Zn) electrocatalysts for ammonia synthesis

Zhao Liang et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)

Article Chemistry, Physical

Transition metal-Nx doped graphene as an efficient oxygen reduction reaction catalyst: A theoretical perspective

Mingwei Chen et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2020)

Review Materials Science, Multidisciplinary

Recent Progress of Carbon-Supported Single-Atom Catalysts for Energy Conversion and Storage

Yongchao Yang et al.

MATTER (2020)

Article Chemistry, Physical

Quantum chemistry of the oxygen reduction reaction (ORR) on Fe-G iron doped graphene for fuel cells

Ernesto Lopez-Chavez et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Review Materials Science, Multidisciplinary

Materials Design for Rechargeable Metal-Air Batteries

Hao-Fan Wang et al.

MATTER (2019)

Article Chemistry, Multidisciplinary

Isolated Ni single atoms in graphene nanosheets for high-performance CO2 reduction

Kun Jiang et al.

ENERGY & ENVIRONMENTAL SCIENCE (2018)

Review Chemistry, Physical

Flexible Metal-Air Batteries: Progress, Challenges, and Perspectives

Qingchao Liu et al.

SMALL METHODS (2018)

Article Chemistry, Physical

A universal principle for a rational design of single-atom electrocatalysts

Haoxiang Xu et al.

NATURE CATALYSIS (2018)

Article Chemistry, Physical

The path towards sustainable energy

Steven Chu et al.

NATURE MATERIALS (2017)

Article Chemistry, Multidisciplinary

Lanthanum-Based Compounds: Electronic Band-Gap-Dependent Electrocatalytic Materials for Oxygen Reduction Reaction

Weiwei Gu et al.

CHEMISTRY-A EUROPEAN JOURNAL (2017)

Review Chemistry, Multidisciplinary

Electrochemical Energy Storage for Green Grid

Zhenguo Yang et al.

CHEMICAL REVIEWS (2011)

Article Chemistry, Physical

Wetting of paracetamol surfaces studied by DMol3-COSMO calculations

T. Todorova et al.

MOLECULAR SIMULATION (2008)

Article Electrochemistry

Trends in the exchange current for hydrogen evolution

JK Norskov et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2005)

Article Chemistry, Physical

From molecules to solids with the DMol3 approach

B Delley

JOURNAL OF CHEMICAL PHYSICS (2000)