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RESEARCH PAPER · Chemical Society Reviews · 2024

Computational chemistry for water-splitting electrocatalysis

Licheng Miao, Wenqi Jia, Xuejie Cao, Lifang Jiao

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Computational chemistry for water-splitting electrocatalysisOriginalBoosted Li 2 CO 3 reversible conversion utilizing Cu-doped TiB MBene/graphene for Li–CO 2 batteries25Electronically modulated bimetallic telluride nanodendrites atop 2D nanosheets using a vanadium dopant enabling a bifunctional electrocatalyst for overall water splitting37Insights into the pH effect on hydrogen electrocatalysis172Rational design of water splitting electrocatalysts through computational insights21Single atom-decorated transition metal oxide nanomaterials for efficient oxygen evolution reaction14Stability of electrocatalytic OER: from principle to application518Nickel Hydroxide‐Based Electrocatalysts for Promising Electrochemical Oxidation Reactions: Beyond Water Oxidation54Electrochemical Oxidation of Small Molecules for Energy‐Saving Hydrogen Production172Two-step annealing synthesis of MOF-derived Cr-Co-Ru metallic oxides for improving the oxygen evolution reaction in acidic water splitting6Heterogeneous Cr-doped Co3S4/NiMoS4 bifunctional electrocatalyst for efficient overall water splitting25Design of NiCoP nanorod loaded on cocoon carbon substrate and its non-metal doping for efficient hydrogen evolution15Recent Advance in Electrocatalytic Water Splitting for Hydrogen Production by Layered Double Hydroxides18Theoretical Prediction of Enhanced Hydrogen Evolution Reaction Electrocatalysts Based on Tantalum Phosphide1Triggered factors and structure-activity relationship in the dynamic reconstruction processing of MOF for the alkaline oxygen evolution reaction109NiFe‐Based Electrocatalysts for Alkaline Oxygen Evolution: Challenges, Strategies, and Advances Toward Industrial‐Scale Deployment97Research Progress of High‐entropy Oxides for Electrocatalytic Oxygen Evolution Reaction21In Situ Reconstructing NiFe Oxalate Toward Overall Water Splitting17Transition Metal Dichalcogenides in Electrocatalytic Water Splitting29Molecular Dynamics Simulations for Electrocatalytic CO 2 Reduction: Bridging Macroscopic Experimental Observations and Microscopic Explanatory Mechanisms49Insights into the Mechanism-Dependent Efficiency of the Electrocatalytic Oxygen Evolution Reaction on Octacarboxyphthalocyanine-Based Coordination Polymers5Design principles of novel Zn fluorocarboxylate protection layer toward durable dendrite-free Zn metal anodes11Research Progress on Clay‐Based Materials for Electrocatalytic Water Splitting10Achievements and challenges in cobalt-based catalysts for water electrolysis40Construction of Co-Ni3B/GDY heterostructured electrocatalyst for boosting oxygen evolution in alkaline media4Regulation of Oxide Pathway Mechanism for Sustainable Acidic Water Oxidation258Rare-earth element doped NiFe-MOFs as efficient and robust bifunctional electrocatalysts for both alkaline freshwater and seawater splitting57One-step synthesized iron foam-based NiFe 2 O 4 applied for self-powered water splitting hydrogen production19A brief overview of deep generative models and how they can be used to discover new electrode materials8Promoting Alcohols Electrooxidation Coupled with Hydrogen Production via Asymmetric Pulse Potential Strategy6Promoting Alcohols Electrooxidation Coupled with Hydrogen Production via Asymmetric Pulse Potential Strategy42An efficient hydrogen evolution catalyst constructed using Pt-modified Ni 3 S 2 /MoS 2 with optimized kinetics across the full pH range4Cucurbituril‐Manipulated Supramolecular Electrodes for Highly Active and Stable (Photo)electrocatalytic Oxidation Reactions5Enhancing Acidic Water Electrolysis via Local Electronic Regulation of Ru/TiOx Catalyst with Oxygen Coordination Unsaturated Ti Sites72The art of catalysis: Unveiling the secrets of CO2 and nitrogen molecule coupling to synthesize urea5Artificial intelligence-driven advances in photocatalytic hydrogen production19Competition of single-atom Cu and Ni catalysts anchored on boron-doped graphdiyne for highly efficient oxygen evolution reaction17Divulging the potential role of wide band gap semiconductors in electro and photo catalytic water splitting for green hydrogen production29Durable MRuO x direct seawater electrolysis enabled by the synergistic effect between p-block dopants and active site Ru2Engineering of abundant metal complexes for electrochemical water splitting44Enhanced electrocatalytic performance for overall water splitting: exploring heterojunctions and vacancy-engineered nanosheets2Gradient oxygen vacancy engineering of RuO 2− x for efficient acidic water oxidation14Lanthanide-based catalysts for electrochemical water splitting: unraveling the interplay of structure, properties, and performance24Machine learning-driven breakthroughs in water electrolysis and supercapacitors17Mechanistic insights and rational catalyst design in NO x electroreduction6Mxene-Supported Cobalt-Molybdenum Bimetallic Phosphide Constructs Heterojunctions to Modify Electronic Structure for Efficient Water Splitting0Nickel single-atom catalysts anchored on heteroatom (X = B, N, P, and S)-doped graphdiyne for a highly efficient hydrogen evolution reaction21NiFe layered double hydroxides as high-performance electrocatalysts for the oxygen evolution reaction: recent developments41Recent advances in innovative systems for electrocatalytic hydrogen production124Regulation mechanism and application of elemental doping in NiFe-based electrocatalysts for the oxygen evolution reaction3Tuning the electron affinity of cobalt oxide catalysts for robust acidic oxygen evolution3Twenty years after: scaling relations in oxygen electrocatalysis and beyond32Unveiling the Multifaceted Effects of Carbon Black in Boosting the OER Performance of FeCoNiCrMn High-Entropy Oxides: From Electron Structure to Reaction Kinetics0Unveiling the significance of working electrode substrates in electrocatalytic water splitting for sustainable hydrogen energy production141D Co 6 Mo 6 C‐Based Heterojunctional Nanowires from Pyrolytically “Squeezing” PMo 12 /ZIF‐67 Cubes for Efficient Overall Water Electrolysis3Enhancing Electrocatalytic Activity Through Targeted Local Electrolyte Micro‐Environment37Operando Electro-Oxidation Reconstitution of a Newly Designed 2D Co(II)-MOF on Nickel Foam to Cobalt Oxyhydroxide Nanosheets towards Energy Sustainability: A Holy Grail in Electrocatalytic Water Splitting29Revealing the Role of Ru‐O‐Ce Interface Coupling in CeO 2 ‐Ru Aerogel for Boosting Hydrogen Evolution Kinetics62Electro-Fenton process for wastewater treatment: From selective H2O2 generation to efficient •OH conversion46Tuning the CO2 and CO Electroreduction by Rate-Determining and Selectivity-Determining Steps10Sulfidation adjust the valence states of metal ions enhancing alkaline seawater OER catalytic activity and stability for PBA−derived self–supporting NiFe sulfide5Dynamic Deprotonation Enhancement Triggered by Accelerated Electrochemical Delithiation Reconstruction during Acidic Water Oxidation67Theoretical insights into performance descriptors and their impact on activity optimization strategies for cobalt-based electrocatalysts44Applications of machine learning in surfaces and interfaces30Enhanced electrocatalytic performance of CoS2/C composites for water oxidation3Silica Aerogels as a Promising Vehicle for Effective Water Splitting for Hydrogen Production4Advances in Atomically Dispersed Catalysts for Water Splitting36Engineering TM–N2@C15N5S3H5-Based Covalent-Organic Frameworks for Enhanced Water-Splitting and Oxygen Reduction Reactions: A Constant Potential and Feature Coevaluation Approach1Steering the Product Selectivity of CO 2 Electroreduction by Single Atom Switching in Isostructural Copper Nanocluster Catalysts42Unraveling Compressive Strain and Oxygen Vacancy Effect of Iridium Oxide for Proton‐Exchange Membrane Water Electrolyzers79Causal Relationship between Electrochemical Symmetry and Thermodynamic Overpotential7Steering the Product Selectivity of CO 2 Electroreduction by Single Atom Switching in Isostructural Copper Nanocluster Catalysts7Photothermal-promoted anion exchange membrane seawater electrolysis on a nickel-molybdenum-based catalyst53Enhance Water Electrolysis for Green Hydrogen Production with Material Engineering: A Review21Regulating hydrogen adsorption via built-in electric field-driven charge transfer at the heterointerface for enhanced alkaline/seawater hydrogen evolution25Parametric Optimization of Transition Metal-Based Nanocomposite Electrocatalysts for Oxygen Evolution Reaction in Alkaline Media4Designing surface oxygen species for efficient partial electro-oxidation of ethylene1Both CoP/NF and CuCoP/NF electrodes prepared by a one-step method for efficient electrocatalytic glucose oxidation coupled with hydrogen evolution10The potential of high-entropy alloys as catalyst materials in water-splitting application18Reduced Graphene Oxide-Coated Iridium Oxide as a Catalyst for the Oxygen Evolution Reaction in Alkaline Water Electrolysis5Alloyed single-atom catalysts for electro- and photo- catalytic water splitting4An overview of computational approaches utilized for analyzing water-splitting processes at two-dimensional photoelectrode materials2Constructing Ultra‐Stable Electrocatalysts to Achieve Adaptability of Industrial‐Level Alkaline Water Electrolyzers for Fluctuating Renewable Energies38Petal-like high-entropy metal-organic framework grown on nickel foam as a bifunctional electrocatalyst for efficient overall water splitting14Open-Air Pulsed Laser-Deposited NiCoCuFeMoMnO x High-Entropy Oxide Thin Films for Efficient Electrocatalytic Oxygen Evolution Reaction11Orbital-level band gap engineering of RuO2 for enhanced acidic water oxidation86Low-iridium/ruthenium perovskite oxides: An emerging family of material platforms for oxygen evolution reaction in acid36Polarization-Driven Control of Dynamically Tunable Solar-to-Hydrogen Conversion and On-Demand Water Splitting in 2D Janus-Ferroelectric Heterojunctions18Structural Reconstruction of a New Cobalt‐Based Metal–Organic Framework for the Efficient Electrocatalytic Hydrogen Production8Bridging-induced densified MXene films with ultralow single-atom Pt loading for highly efficient hydrogen evolution8Modulating the Binding Strength of Multiple Intermediates by Few‐Layer Fullerene Network Electron Buffer for Alkaline Hydrogen Evolution5Ni foam based catalysts for hydrogen evolution: from laboratory research to industrial applications19Dynamic regulation of Cu-based catalysts for electrocatalytic CO 2 reduction: Design strategies, mechanism analysis, and industrial challenges3Accelerating H* Desorption of Hollow Ni2P/MoC Mott–Schottky Heterojunction for Hydrogen Evolution4Machine Learning‐Assisted Molecular Orbital Insights into OER Activity Descriptors of Component Gradient Ni‐Based LDH Electrocatalysts8Pulsed Electrocatalysis: A Potential Strategy for Regulating the Heterogeneous Electrocatalytic Reduction Reaction6Hierarchically interfacial sulfide/phosphides achieve industry-level water electrolyzer in alkaline conditions at 3 A cm−2102Insights into the interfacial effects in heterostructured catalysts toward electrocatalytic oxygen evolution reaction11Rational design of graphdiyne-supported single- and dual-atom electrocatalysts for highly efficient hydrogen evolution reaction: A DFT study17Recent advances in IB-group metal electrocatalysts for hydrogen conversion and utilization0Electrosynthesis of Chemicals from Biomass Glycerol17Strain heterogeneity in RuO2 for efficient acidic oxygen evolution reaction in proton exchange membrane water electrolysis96Metal sulfide-based electrocatalysts for water splitting: From rational design to advanced applications29Unraveling the Ultrafast Deposition Kinetics Within Zincphilic and Hydrophobic Organic Interphases for Dendrite‐Free and Long Lifespan Zinc Anodes15Ni and Fe Binary Single Atoms on Polyarylether‐Based Covalent Organic Framework for Electrocatalytic Overall Water Splitting6Magnetic field-assisted corrosion engineering for in-situ constructing NiFe Hydroxide-iron oxide heterojunction catalyst toward enhance oxygen evolution reaction1Energy‐Saving Hydrogen Production via Small Molecules Electrooxidation‐Assisted Hybrid Systems52Atomic‐Level La‐Modulated NiFeP Bifunctional Electrocatalysts for High Efficiency Overall Water Splitting4Single-atom catalysts supported on atomically thin materials for water splitting18Unveiling the catalytic versatility of transition metal-doped coal char systems for hydrogen evolution reaction: a first-principles approach4Interface Engineering and Heteroatom Doping Trigger Multisite Synergism in V-Incorporated MoP/Cu3P to Accelerate Alkaline Hydrogen Evolution5High-valent Non-3d metal modulated amorphous PtRu clusters for efficient and stable pH-Universal hydrogen evolution reaction1Oxygen Spillover: Revolutionizing Catalytic Performance and Disrupting Mechanistic Paradigms in Sustainable Chemistry43A Brief Review of Atomistic Studies on BaTiO3 as a Photocatalyst for Solar Water Splitting16Hierarchical 2D Sheets and 3D Flowers Composed of α-Mn2O3 Nanoparticles for Photoelectrochemical Water Oxidation6Construction of medium-entropy FeNiSnMnAl alloys as bifunctional electrocatalysts to boost water splitting1Regulation strategies in ruthenium-based metal chalcogenides for enhanced electrocatalytic hydrogen evolution12A Review on the Applications of “Catalysis Under 2D-Cover” for Small Molecule Activation0Ultrafine Platinum Anchored on Lewis-Basic Carbon Nanotubes for High-Performance Hydrogen Evolution in Proton Exchange Membrane Water Electrolysis7Tailoring the Oxygen Vacancy Distribution in Se‐Doped RuO x to Enhance Its Stability in Acidic Water Electrolysis9Tailoring the Oxygen Vacancy Distribution in Se‐Doped RuOx to Enhance Its Stability in Acidic Water Electrolysis3Reaction Pathway‐Steered Dynamic Reconstruction of MOFs in Oxygen Evolution22Tailorable loading of Pt onto photo-responsive ultrafine peptoid nanowires for high-efficient hydrogen evolution1Opportunities and perspectives of artificial intelligence in electrocatalysts design for water electrolysis13Explosive advances of metal-organic frameworks-derived single atom catalysts modified by metal species in diverse sizes for electrocatalysis: Synthesis, collaboration, and mechanism26Mechanistic Insights into the Enhanced OER Activity of Single-Atom Iron Catalysts Compared to Metal Clusters4Seawater electrolysis: Unlocking a new path for hydrogen production32Nanoparticle Collision Electrocatalysis: From Fundamental to Electrocatalytic Applications2Defect-enhanced interface polarization in Mo 2 N/MoO 3 heterostructures for efficient alkaline hydrogen evolution reaction and coupled power generation7Interfacial p–n coupling in Cu3N/1T-MoS2 heterojunctions drives efficient and durable acidic hydrogen evolution0Janus structure Ir–Ir 3 Ce@IrO 2 nanocrystals as excellent bifunctionality catalysts for acidic overall water splitting2Reactive intermediates-guided directional design of water electrolysis catalysts2Enhanced oxygen evolution reaction via gallium and boron co-doping in NiFe LDH: Accelerated surface reconstruction and proton transfer6Nitrogen doping regulated electron structure of CoTe1.8/FeNiTe2 heterojunction improved the electrocatalytic water splitting performance with excellent stability4Advancements in metal-organic frameworks for alkaline oxygen evolution reaction: mechanistic insights, catalyst stability and applications5Iridium-Based Materials as an Electrocatalyst in Computational Investigation of Their Performance for Hydrogen and Oxygen Evolution Reactions6Ce-doped RuO2 nanosheets for efficient alkaline hydrogen evolution reactions through Ce-O-Ru interactions5Breaking the Sabatier principle by dynamic adsorption–desorption decoupling in electrocatalytic hydrogen evolution3Interfacial Engineering of MoP 2 –NiCoP Heterostructures for Enhanced Alkaline Water Splitting: A Density Functional Theory Investigation0Overall Water Splitting Performance of Nitrogen-Doped Graphene Oxide-Supported Fe-Co-Ni Single-Atom Catalysts5Fe-doping induced photo-electric dual enhancement of fluoride perovskite for photo-assisted oxygen evolution reaction6Vacancy Engineering Strategies for Water Splitting Electrocatalysts17Electronic modulation of Ru active sites via interfacial engineering for efficient overall water splitting3Surface area-modulated nickel‑iron boride as an efficient electrocatalyst for water oxidation1Latest developments in structural frameworks and synergistic effects of Ni-based MOFs for efficient electrocatalytic hydrogen generation: An overview4Carbon-Based Nanoarchitectures of Various Dimensions for Water Splitting and Hydrogen Evolution: A Critical Review4Dual-atom catalysts versus single-atom catalysts for bifunctional pH-universal water splitting5Advances in magnesium-based non-PGM electrocatalysts for efficient overall water splitting4Pulsed laser-engineered single-atom Pt sites on MoC for unprecedented alkaline hydrogen evolution over acidic media2Constructing the confined RuCo nanoalloys with modulated d-band centers for efficient pH-robust hydrogen evolution22Optimizing oxygen evolution/reduction reaction processes via anion vacancy engineering7

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