4.7 Article

High-performance screening of carbon-nitride single-atom catalysts for oxygen electrode reaction in rechargeable metal-air batteries

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

COF-C4N Nanosheets with uniformly anchored single metal sites for electrocatalytic OER: From theoretical screening to target synthesis

Rui Zhang et al.

Summary: COF-C4N was found to be an effective oxygen evolution reaction (OER) electrocatalyst with low overpotential, and it has ideal N-edge cavities suitable for anchoring transition metal (TM) sites, thereby achieving higher OER activity as single atom catalysts (SACs). Two descriptors for characterizing the OER activities were proposed based on density-functional theory calculations, and Co-COF-C4N and Ni-COF-C4N were theoretically suggested to be highly active and low-cost OER SACs for target synthesis.

APPLIED CATALYSIS B-ENVIRONMENTAL (2023)

Article Engineering, Chemical

Heterometallic cluster-based organic frameworks as highly active electrocatalysts for oxygen reduction and oxygen evolution reaction: a density functional theory study

Xin Chen et al.

Summary: Recently, metal-organic frameworks have been widely studied for their potential as catalytic materials in electrocatalytic applications. This study focuses on investigating the catalytic activities of heterometallic cluster-based organic frameworks in the oxygen reduction reaction and oxygen evolution reaction. The results show that Fe2Mn-Mn exhibits the lowest overpotential for the oxygen reduction reaction, and Fe2Co-Co exhibits the lowest overpotential for the oxygen evolution reaction, surpassing the catalytic activities of conventional catalysts. Furthermore, the mixed-metal cluster strategy is found to enhance the electronic properties and catalytic activity of the catalyst. Overall, this study demonstrates the potential of mixed-metal clusters as high-efficiency bifunctional electrocatalysts.

FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING (2023)

Article Engineering, Environmental

Stitching electron localized heptazine units with carbon patches to regulate exciton dissociation behavior of carbon nitride for photocatalytic elimination of petroleum hydrocarbons

Qi Guo et al.

Summary: By introducing carbon patches and large electronegative interstitial phosphorus atoms, a spatial separation pathway for photoinduced electron-hole pairs was successfully established, improving the performance of the photocatalyst.

CHEMICAL ENGINEERING JOURNAL (2023)

Article Chemistry, Physical

Ultrahigh surface density of Co-N2C single-atom-sites for boosting photocatalytic CO2 reduction to methanol

Minzhi Ma et al.

Summary: This study successfully fabricated Co/g-C3N4 single-atom catalysts for photocatalytic reduction of CO2 to methanol, showing significantly enhanced activity. The work provides a strategy to boost the photoreduction CO2 activity by loading ultrahigh surface density single atomically dispersed cobalt active sites.

APPLIED CATALYSIS B-ENVIRONMENTAL (2022)

Article Chemistry, Physical

Bimetallic alloys encapsulated in fullerenes as efficient oxygen reduction or oxygen evolution reaction catalysts: A density functional theory study

Xin Chen et al.

Summary: The study reveals the catalytic activity of bimetallic alloy fullerenes encapsulated in fullerenes towards oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), with C-50 and C-60 fullerenes showing better efficiency in encapsulating bimetallic alloys.

JOURNAL OF ALLOYS AND COMPOUNDS (2022)

Article Electrochemistry

Method to Determine the Bifunctional Index for the Oxygen Electrocatalysis from Theory

Samad Razzaq et al.

Summary: Metal-air batteries are a promising solution for energy storage, but their practical application is still immature. This study proposes a method to determine the bifunctional index theoretically, which can guide the design of efficient bifunctional catalysts on an atomic scale.

CHEMELECTROCHEM (2022)

Article Chemistry, Physical

Screening of catalytic oxygen reduction reaction activity of 2, 9-dihalo-1, 10-phenanthroline metal complexes: The role of transition metals and halogen substitution

Yizhen Zhang et al.

Summary: The study found that 2,9-dihalo-1,10-phenanthroline metal complexes exhibit good performance in the oxygen reduction reaction, with Ni-Br showing the lowest overpotential. By substituting halogens, the electronic structures of TM-X can be improved to enhance their ORR activity.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2022)

Article Chemistry, Physical

High-throughput screening of carbon-supported single metal atom catalysts for oxygen reduction reaction

Yiran Wang et al.

Summary: By utilizing density functional theory (DFT), this study investigated the oxygen reduction reaction (ORR) catalytic properties of 180 types of single-atom catalysts (SACs) and found that the adsorption free energy of OH* serves as a universal descriptor for predicting ORR catalytic activity accurately. The research revealed that phthalocyanine, N-coordination graphene, and metal-organic frameworks exhibit relatively lower overpotentials, making them promising supports for single metal atom. Additionally, Co-doped metal-organic frameworks, Ir-doped phthalocyanine, Co-doped N-coordination graphene, Co-doped graphdiyne, and Rh-doped phthalocyanine show extremely low overpotentials comparable to Pt (111). This study provides valuable guidance for the design and selection of carbon-supported SACs for the oxygen reduction reaction.

NANO RESEARCH (2022)

Article Chemistry, Multidisciplinary

Impact of Coordination Environment on Single-Atom-Embedded C3N for Oxygen Electrocatalysis

Xiting Wang et al.

Summary: In this study, the feasibility of single-atom-embedded C3N as an oxygen electrocatalyst was assessed using density functional theory calculations. It was found that Co-C(2)N2 showed low overpotentials for oxygen evolution reaction and oxygen reduction reaction. The impact of coordination environment on adsorption trend was also revealed, and a universal descriptor for coordination-activity correlation was proposed.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2022)

Article Chemistry, Multidisciplinary

Mechanochemical-Driven Uniformly Dispersed Monatomic Fe-NX Coordination in Carbon for Facilitating Efficient Oxygen Reduction Reaction

Jin Yan et al.

Summary: This study presents a mechanochemical strategy for synthesizing highly dispersed monatomic Fe-Nx coordination in carbon, which exhibits superior electrochemical performance in the oxygen reduction reaction (ORR) compared to commercial Pt/C electrocatalysts.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2022)

Article Chemistry, Physical

Dual-metal-organic frameworks as ultrahigh-performance bifunctional electrocatalysts for oxygen reduction and oxygen evolution

Xin Chen et al.

Summary: The study investigated the performance of dual-metal-organic frameworks as bifunctional electrocatalysts, showing that some catalysts exhibit excellent activity and stability in oxygen reduction reaction and oxygen evolution reaction.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2022)

Article Chemistry, Physical

Rational design synergistic metal-free dual-atom electrocatalyst for N2 to NH3 reaction on g-CN: A first principle study

Xuefei Liu et al.

Summary: In this study, a metal-free g-CN system with dual-site metal-free atoms anchored is designed for the electrocatalytic nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculation. The B and P co-doped g-CN system exhibits excellent NRR performance and a synergistic effect induced by the hybridization of B and P atoms is proposed. This research provides a new approach for electrocatalytic NRR to ammonia and promotes the development of NRR technology.

APPLIED SURFACE SCIENCE (2022)

Review Materials Science, Multidisciplinary

Density Functional Theory for Electrocatalysis

Xiaobin Liao et al.

Summary: This article discusses the potential of producing fuels and high-value chemicals through electrochemical conversion processes and highlights the importance of catalysts in advanced energy conversion technologies. It also explores the progress of Density Functional Theory (DFT) as a computational tool and the key descriptors and analysis tools for evaluating electrocatalytic performances.

ENERGY & ENVIRONMENTAL MATERIALS (2022)

Article Chemistry, Physical

Multi-scale study on bifunctional Co/Fe-N-C cathode catalyst layers with high active site density for the oxygen reduction reaction

Weikang Zhu et al.

Summary: Recent research has shown that careful design of Co/Fe-N-C catalysts can result in high oxygen reduction reaction site density and good stability. Introducing half-cell testing provides a more accurate assessment of catalyst layer quality. Multi-scale measurements help identify key factors influencing fuel cell performance.

APPLIED CATALYSIS B-ENVIRONMENTAL (2021)

Article Chemistry, Physical

Transition metal single-atom anchored g-CN monolayer for constructing high-activity multifunctional electrocatalyst

Yibo Chen et al.

Summary: The study conducted systematic computations using density functional theory (DFT) to investigate the potential of transition metal atoms anchored on g-CN as multifunctional electrocatalysts, identifying Rh@CN and Pd@CN as promising trifunctional catalysts with ultralow overpotentials, capable of competing with current well-developed catalysts. The excellent catalytic activity is attributed to the synergistic effect of transition metal atoms and g-CN, ensuring outstanding conductivity and electron transfer, ultimately optimizing catalytic performance for renewable energy applications.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Physical

Transition metal doped graphene-like germanium carbide: Screening of high performance electrocatalysts for oxygen reduction, oxygen evolution, or hydrogen evolution

Xin Chen et al.

Summary: In this study, the electrocatalytic activities towards ORR, OER, and HER of transition metal atom doped g-GeC (M-GeC) were systematically studied. It was found that introducing Ag and Au significantly improved the catalytic activity of g-GeC for ORR, while Pd-GeC and Ni-GeC showed high activity for OER, and Mn-GeC exhibited good performance for HER.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2021)

Article Engineering, Chemical

Probing the catalytic activity of M-N4-xOx embedded graphene for the oxygen reduction reaction by density functional theory

Fan Ge et al.

Summary: In this study, the detailed ORR catalytic performance of M-N4-xOx (M = Fe, Co, and Ni; x = 1-4) was explored using density functional theory. Two highly active ORR catalysts, Co-N3O1 and Ni-N2O2, with very small overpotentials were identified. The electronic structure analysis suggests that the high activity of these catalysts is attributed to their small energy gaps and moderate energy levels.

FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING (2021)

Article Chemistry, Physical

Enhancing energy storage efficiency of lithiated carbon nitride (C7N6) monolayers under co-adsorption of H2 and CH4

Puspamitra Panigrahi et al.

Summary: The study investigates the coadoption of H-2 and CH4 on Li decorated carbon nitride monolayer using first principles density functional calculations, and achieves significantly high storage capacity with a novel strategy of CH4-H-2 co-mixing.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

Article Chemistry, Physical

Dirac Semimetals in Homogeneous Holey Carbon Nitride Monolayers

Rui Tan et al.

Summary: In this study, four novel holey carbon nitride monolayers behaving as ideal 2D Dirac semimetals with stable properties and excellent conductivity were proposed, making them potential candidates for future high-performance electronic devices.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Chemistry, Applied

TMN4 complex embedded graphene as bifunctional electrocatalysts for high efficiency OER/ORR

Zhe Xue et al.

Summary: In this study, the OER/ORR electrocatalytic activity of TMN4@G system was systematically investigated using DFT calculations. It was found that IrN4@G is a very promising bifunctional catalyst with extremely low overpotentials for both OER and ORR, mainly attributed to the synergistic effect of Ir and N. By constructing 2D activity volcano plots, the limiting overpotentials of TMN4@G system were obtained.

JOURNAL OF ENERGY CHEMISTRY (2021)

Article Engineering, Chemical

DFT study of C2N-supported Ag3M (M = Cu, Pd, and Pt) clusters as potential oxygen reduction reaction catalysts

Xin Chen et al.

Summary: The study systematically investigated the performance of C2N-supported Ag3M clusters as ORR catalysts, with some Ag3M/C2N showing comparable or even better catalytic activity than Pt(111). Analysis of calculated adsorption free energy revealed a good linear relationship between Delta G*(OH) and Delta G*(OOH) and Delta G(*O).

CHEMICAL ENGINEERING SCIENCE (2021)

Article Materials Science, Ceramics

Research Progress of Carbon-supported Metal Single Atom Catalysts for Oxygen Reduction Reaction

Hao Ce et al.

Summary: Fuel cells are efficient devices for chemical-to-electrical energy conversion, but their high cost due to the need for noble metal catalysts like Pt hinders wider adoption. Carbon-supported metal single atom catalysts (C-SACs) are considered economical alternatives with high activity in oxygen reduction reactions (ORR). Strategies such as selecting different metal single atoms, tailoring metal center coordination, and heteroatomic doping have been explored to enhance the performance of C-SACs.

JOURNAL OF INORGANIC MATERIALS (2021)

Article Chemistry, Multidisciplinary

Tuning metal single atoms embedded in NxCy moieties toward high-performance electrocatalysis

Miran Ha et al.

Summary: This study focuses on the utilization of single atom catalysts in the hydrogen economy, exploring their structures, stability, and activity. Some transition metal single atoms combined with N2C2 templates show excellent electrocatalytic performance.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

Article Chemistry, Physical

Effect of Zn atom in Fe-N-C catalysts for electro-catalytic reactions: theoretical considerations

Yongcheng Li et al.

Summary: This study investigated the effect of Zn atoms on the electrocatalytic performance of Fe-N-C catalysts and found that Fe-Zn-N-x structures are thermodynamically stable, with Fe-Zn-N-6(III) showing the lowest ORR and OER overpotentials. The presence of Zn in Fe-Zn-N-5 exhibited the lowest η(HER) of -0.26 V.

NANO RESEARCH (2021)

Article Chemistry, Physical

Temperature Impacts on Oxygen Reduction Reaction Measured by the Rotating Disk Electrode Technique

Ziyi Zhu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Article Chemistry, Physical

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives

Oriol Pique et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

DFT-based study of single transition metal atom doped g-C3N4 as alternative oxygen reduction reaction catalysts

Xin Chen et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Article Chemistry, Physical

Prediction of two-dimensional nodal-line semimetals in a carbon nitride covalent network

Haiyuan Chen et al.

JOURNAL OF MATERIALS CHEMISTRY A (2018)

Article Materials Science, Multidisciplinary

Stochastic generation of complex crystal structures combining group and graph theory with application to carbon

Xizhi Shi et al.

PHYSICAL REVIEW B (2018)

Article Chemistry, Multidisciplinary

Molecule-Level g-C3N4 Coordinated Transition Metals as a New Class of Electrocatalysts for Oxygen Electrode Reactions

Yao Zheng et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Engineering, Environmental

Synthesis and CO2 capture properties of mesoporous carbon nitride materials

Qing-Fang Deng et al.

CHEMICAL ENGINEERING JOURNAL (2012)

Article Chemistry, Physical

Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions

Federico Calle-Vallejo et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Analytical

Electrolysis of water on oxide surfaces

J. Rossmeisl et al.

JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2007)

Article Chemistry, Physical

Origin of the overpotential for oxygen reduction at a fuel-cell cathode

JK Norskov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Chemistry, Physical

From molecules to solids with the DMol3 approach

B Delley

JOURNAL OF CHEMICAL PHYSICS (2000)