Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalysts

[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 .