Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalysts
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S. Komarneni | D. Xue | D. Kramer | Chunyi Zhi | Dantong Zhang | Chao Peng | G. Zhuang | Qi Zhang | Zhi Long
[1] Shanqing Zhang,et al. Atomic Modulation and Structure Design of Fe−N4 Modified Hollow Carbon Fibers with Encapsulated Ni Nanoparticles for Rechargeable Zn–Air Batteries , 2022, Advanced Functional Materials.
[2] D. Jiang,et al. Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction , 2022, ACS Catalysis.
[3] Dengjie Chen,et al. Compositional and Morphology Optimization to Boost the Bifunctionality of Perovskite Oxygen Electrocatalysts , 2022, ACS Applied Energy Materials.
[4] Lianping Wu,et al. Data‐Driven High‐Throughput Rational Design of Double‐Atom Catalysts for Oxygen Evolution and Reduction , 2022, Advanced Functional Materials.
[5] F. Scheiba,et al. Work Function Describes the Electrocatalytic Activity of Graphite for Vanadium Oxidation , 2022, ACS Catalysis.
[6] G. D. Di Liberto,et al. Universal Principles for the Rational Design of Single Atom Electrocatalysts? Handle with Care , 2022, ACS Catalysis.
[7] D. Cheng,et al. Carbon-based material-supported single-atom catalysts for energy conversion , 2022, iScience.
[8] Jiangtian Li,et al. Oxygen Evolution Reaction in Energy Conversion and Storage: Design Strategies Under and Beyond the Energy Scaling Relationship , 2022, Nano-Micro Letters.
[9] C. Dong,et al. Fully exposed palladium cluster catalysts enable hydrogen production from nitrogen heterocycles , 2022, Nature Catalysis.
[10] Junwei Fu,et al. Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction , 2022, Nature Communications.
[11] Q. Yuan,et al. Theoretically Revealed and Experimentally Demonstrated Synergistic Electronic Interaction of CoFe Dual-Metal Sites on N-doped Carbon for Boosting Both Oxygen Reduction and Evolution Reactions. , 2022, Nano letters.
[12] D. Fermín,et al. Correlating Orbital Composition and Activity of LaMnxNi1–xO3 Nanostructures toward Oxygen Electrocatalysis , 2022, Journal of the American Chemical Society.
[13] Yuzheng Guo,et al. Revealing the Oxygen Reduction/Evolution Reaction Activity Origin of Carbon-Nitride-Related Single-Atom Catalysts: Quantum Chemistry in Artificial Intelligence , 2022, SSRN Electronic Journal.
[14] Pabitra Choudhury,et al. Thermodynamic Stability and Intrinsic Activity of La1−xSrxMnO3 (LSM) as an Efficient Bifunctional OER/ORR Electrocatalysts: A Theoretical Study , 2022, Catalysts.
[15] W. Saidi. Optimizing the Catalytic Activity of Pd-Based Multinary Alloys toward Oxygen Reduction Reaction. , 2022, The journal of physical chemistry letters.
[16] Jingli Luo,et al. Toward Excellence of Electrocatalyst Design by Emerging Descriptor‐Oriented Machine Learning , 2022, Advanced Functional Materials.
[17] Zhuo Chen,et al. Magnetic zinc-air batteries for storing wind and solar energy , 2022, iScience.
[18] Shiping Huang,et al. Building Up “Genome” of Bi-atom Catalysts toward the Efficient HER/OER/ORR , 2022, Journal of Materials Chemistry A.
[19] Juanxiu Xiao,et al. Central metal and ligand effects on oxygen electrocatalysis over 3d transition metal single-atom catalysts: A theoretical investigation , 2022 .
[20] Tianyun Liu,et al. Transition Metal and N Doping on AlP Monolayers for Bifunctional Oxygen Electrocatalysts: Density Functional Theory Study Assisted by Machine Learning Description. , 2021, ACS applied materials & interfaces.
[21] Jose L. Mendoza-Cortes,et al. Multi-dimensional designer catalysts for negative emissions science (NES): bridging the gap between synthesis, simulations, and analysis , 2021, iScience.
[22] H. Ham,et al. First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects , 2021, Energies.
[23] Kwang Soo Kim,et al. Late Transition Metal Doped MXenes Showing Superb Bifunctional Electrocatalytic Activities for Water Splitting via Distinctive Mechanistic Pathways , 2021, Advanced Energy Materials.
[24] Xianwei Fu,et al. Descriptors for the Evaluation of Electrocatalytic Reactions: d‐Band Theory and Beyond , 2021, Advanced Functional Materials.
[25] F. Lou,et al. Single transition metal atom embedded antimonene monolayers as efficient trifunctional electrocatalysts for the HER, OER and ORR: a density functional theory study. , 2021, Nanoscale.
[26] Haitao Huang,et al. Unravelling the origin of bifunctional OER/ORR activity for single-atom catalysts supported on C2N by DFT and machine learning , 2021, Journal of Materials Chemistry A.
[27] T. Germann,et al. Rational Design of Highly Stable and Active MXene‐Based Bifunctional ORR/OER Double‐Atom Catalysts , 2021, Advanced materials.
[28] Xuanke Li,et al. Transition Metal-Promoted VC(001) for Overall Water Splitting and Oxygen Reduction , 2021, The Journal of Physical Chemistry C.
[29] Shaohong Cai,et al. Density Functional Theory Studies of Heteroatom-Doped Graphene-like GaN Monolayers as Electrocatalysts for Oxygen Evolution and Reduction , 2021, ACS Applied Nano Materials.
[30] Kwang Soo Kim,et al. Tuning metal single atoms embedded in NxCy moieties toward high-performance electrocatalysis , 2021 .
[31] Jiakun Fang,et al. Multi-scale regulation in S, N co-incorporated carbon encapsulated Fe-doped Co9S8 achieving efficient water oxidation with low overpotential , 2021, Nano Research.
[32] Guang-bo Zhao,et al. Inexpensive activated coke electrocatalyst for high-efficiency hydrogen peroxide production: Coupling effects of amorphous carbon cluster and oxygen dopant , 2021 .
[33] H. Fu,et al. Structural Design Strategy and Active Site Regulation of High-Efficient Bifunctional Oxygen Reaction Electrocatalysts for Zn-Air Battery. , 2021, Small.
[34] G. Brocks,et al. Oxygen evolution reaction (OER) mechanism under alkaline and acidic conditions , 2021 .
[35] Jun Jiang,et al. Electronic Spin Moment As a Catalytic Descriptor for Fe Single-Atom Catalysts Supported on C2N. , 2021, Journal of the American Chemical Society.
[36] S. Kheawhom,et al. On the deactivation mechanisms of MnO2 electrocatalyst during operation in rechargeable zinc-air batteries studied via density functional theory , 2021, Journal of Alloys and Compounds.
[37] Zuhuang Chen,et al. Top–Down Synthesis of Noble Metal Particles on High-Entropy Oxide Supports for Electrocatalysis , 2021, Chemistry of Materials.
[38] Dong Su,et al. High-entropy materials for energy-related applications , 2021, iScience.
[39] R. Dittmann,et al. Tuning electrochemically driven surface transformation in atomically flat LaNiO3 thin films for enhanced water electrolysis , 2021, Nature Materials.
[40] J. A. Santana,et al. Simulation of Metal-Supported Metal-Nanoislands: A Comparison of DFT Methods. , 2021, Surface science.
[41] K. Reuter,et al. Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity , 2020, ACS Catalysis.
[42] Ho Won Jang,et al. Synergistic Catalysis of the Lattice Oxygen and Transition Metal Facilitating ORR and OER in Perovskite Catalysts for Li–O2 Batteries , 2020, ACS Catalysis.
[43] Jingxiang Zhao,et al. Size-dependent electrocatalytic activity of ORR/OER on palladium nanoclusters anchored on defective MoS2monolayers , 2020 .
[44] Lipeng Zhang,et al. A universal descriptor based on pz-orbitals for the catalytic activity of multi-doped carbon bifunctional catalysts for oxygen reduction and evolution. , 2020, Nanoscale.
[45] T. Fukutsuka,et al. Dual-Site Catalysis of Fe-Incorporated Oxychlorides as Oxygen Evolution Electrocatalysts , 2020 .
[46] P. Bordet,et al. Building Practical Descriptors for Defect Engineering of Electrocatalytic Materials , 2020 .
[47] Jun Hee Lee,et al. Enhancing Bifunctional Electrocatalytic Activities via Metal d-Band Center Lift Induced by Oxygen Vacancy on the Subsurface of Perovskites , 2020 .
[48] Zhongfang Chen,et al. Directly predicting limiting potentials from easily obtainable physical properties of graphene-supported single-atom electrocatalysts by machine learning , 2020 .
[49] Lin-wang Wang,et al. Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction , 2019, Nanoscale advances.
[50] Bin Zhang,et al. Progress and Challenges Toward the Rational Design of Oxygen Electrocatalysts Based on a Descriptor Approach , 2019, Advanced science.
[51] Pu Wang,et al. Hydroxyl group modification improves the electrocatalytic ORR and OER activity of graphene supported single and bi-metal atomic catalysts (Ni, Co, and Fe) , 2019, Journal of Materials Chemistry A.
[52] U. Terranova,et al. Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy , 2019, RSC advances.
[53] Zhichuan J. Xu,et al. Chemical and structural origin of lattice oxygen oxidation in Co–Zn oxyhydroxide oxygen evolution electrocatalysts , 2019, Nature Energy.
[54] K. Stevenson,et al. Bifunctional OER/ORR catalytic activity in the tetrahedral YBaCo4O7.3 oxide , 2019, Journal of Materials Chemistry A.
[55] Jason D'Souza,et al. Rational design of efficient transition metal core–shell electrocatalysts for oxygen reduction and evolution reactions , 2018, RSC advances.
[56] Laetitia Dubau,et al. Surface Distortion as a Unifying Concept and Descriptor in Oxygen Reduction Reaction Electrocatalysis , 2018, Nature Materials.
[57] Yuan Yuan,et al. Theoretical insight into the catalytic activities of oxygen reduction reaction on transition metal–N4 doped graphene , 2018 .
[58] J. M. García‐Lastra,et al. Does the breaking of adsorption-energy scaling relations guarantee enhanced electrocatalysis? , 2018 .
[59] J. Nørskov,et al. Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction. , 2018, Chemical reviews.
[60] Xin Wang,et al. Design of Efficient Bifunctional Oxygen Reduction/Evolution Electrocatalyst: Recent Advances and Perspectives , 2017 .
[61] Zhichuan J. Xu,et al. Cations in Octahedral Sites: A Descriptor for Oxygen Electrocatalysis on Transition‐Metal Spinels , 2017, Advanced materials.
[62] H. Over,et al. Kinetics of Electrocatalytic Reactions from First-Principles: A Critical Comparison with the Ab Initio Thermodynamics Approach. , 2017, Accounts of chemical research.
[63] Venkatasubramanian Viswanathan,et al. Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction , 2016 .
[64] A. Kolpak,et al. A Fundamental Relationship between Reaction Mechanism and Stability in Metal Oxide Catalysts for Oxygen Evolution , 2016 .
[65] F. Calle‐Vallejo,et al. Why Is Bulk Thermochemistry a Good Descriptor for the Electrocatalytic Activity of Transition Metal Oxides , 2015 .
[66] Tao Zhang,et al. Single-atom catalysts: a new frontier in heterogeneous catalysis. , 2013, Accounts of chemical research.
[67] John Kitchin,et al. Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces , 2011 .
[68] Jan Rossmeisl,et al. Universality in Oxygen Evolution Electrocatalysis on Oxide , 2011 .
[69] H. Jónsson,et al. Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode , 2004 .
[70] Jens K. Nørskov,et al. Electronic factors determining the reactivity of metal surfaces , 1995 .
[71] Juan Martín Montejano-Carrizales,et al. Geometrical characteristics of compact nanoclusters , 1992 .
[72] C. Iwakura,et al. Some oxide catalysts for the anodic evolution of chlorine: reaction mechanism and catalytic activity , 1978 .
[73] H. Taylor. THE ACTIVATION ENERGY OF ADSORPTION PROCESSES , 1930 .
[74] T. P. Hilditch,et al. The fourth report of the committee on contact catalysis , 1926 .
[75] H. Taylor. A Theory of the Catalytic Surface , 1925 .