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RESEARCH PAPER · Proceedings of the National Academy of Sciences · 2017

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

Qimin Yan, Jie Yu, Santosh K. Suram, Lan Zhou, Aniketa Shinde, Paul F. Newhouse, Wei Chen, Guo Li, Kristin Aslaug Persson, John M. Gregoire, Jeffrey B. Neaton

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Solar fuels photoanode materials discovery by integrating high-throughput theory and experimentOriginalPrediction of Fundamental Properties of Semiconductors and Materials Exploration Using First-Principles Calculations0Perspectives on the photoelectrochemical storage of solar energy74Comprehensive modeling of the band gap and absorption spectrum of BiVO465Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments42Photoelectrochemical Performance of BiVO4 Photoanodes Integrated with [NiFe]‐Layered Double Hydroxide Nanocatalysts22High-Throughput Computing for Accelerated Materials Discovery8Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode23Combinatorial Discovery of Lanthanum–Tantalum Oxynitride Solar Light Absorbers with Dilute Nitrogen for Solar Fuel Applications17Phase Diagrams and Stability of Lead-Free Halide Double Perovskites Cs2BB′X6: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I166Assembly of β-Cu 2 V 2 O 7 /WO 3 heterostructured nanocomposites and the impact of their composition on structure and photoelectrochemical properties10Chemical transformations at the nanoscale: nanocrystal-seeded synthesis of β-Cu 2 V 2 O 7 with enhanced photoconversion efficiencies30Quantification of the loss mechanisms in emerging water splitting photoanodes through empirical extraction of the spatial charge collection efficiency31The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools41Toward the Systematic Design of Complex Materials from Structural Motifs1Composition-Dependent Functionality of Copper Vanadate Photoanodes85Technological learning and the future of solar H2: A component learning comparison of solar thermochemical cycles and electrolysis with solar PV47Design and exploration of semiconductors from first principles: A review of recent advances183Role of Polarons in Water Splitting: The Case of BiVO4121Data-driven material discovery for photocatalysis: a short review20Inverse molecular design using machine learning: Generative models for matter engineering2048Database‐Driven Materials Selection for Semiconductor Heterojunction Design29The 2019 materials by design roadmap322Combinatorial Synthesis and High-Throughput Characterization of Fe–V–O Thin-Film Materials Libraries for Solar Water Splitting31Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of β-Cu2V2O729Artificial Photosynthesis with Inorganic Particles8Concepts of Photoelectrochemical Energy Conversion and Fuel Generation3Integrated Solar Fuel Generators39Charge Carrier Lifetimes in Cr–Fe–Al–O Thin Films3High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis20Bi-Containing n-FeWO4 Thin Films Provide the Largest Photovoltage and Highest Stability for a Sub-2 eV Band Gap Photoanode25Revealing the Performance-Limiting Factors in α-SnWO4 Photoanodes for Solar Water Splitting83Assessing High-Throughput Descriptors for Prediction of Transparent Conductors86Quest for New Thermoelectric Materials2Electron Diffusion Length and Charge Separation Efficiency in Nanostructured Ternary Metal Vanadate Photoelectrodes5Insight into the Improvement Mechanism of Copper Oxide/BiVO4 Heterojunction Photoanodes for Solar Water Oxidation23Machine learning for renewable energy materials312Materials design of perovskite solid solutions for thermochemical applications171Progress and prospects for accelerating materials science with automated and autonomous workflows228Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments24Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery206Modulating Carrier Transport via Defect Engineering in Solar Water Splitting Devices30Analyzing machine learning models to accelerate generation of fundamental materials insights91Rapid One-Pot Synthesis and Photoelectrochemical Properties of Copper Vanadates59Electronic, magnetic, optical and solar energy absorption properties of the Fe2V4O13 vanadate15New frontiers for the materials genome initiative562Atomic Layer Deposition of Bismuth Vanadate Core–Shell Nanowire Photoanodes36First-principles search for alloying elements that increase corrosion resistance of Mg with second-phase particles of transition metal impurities58Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management73Artificial intelligence for materials discovery120Materials science in the artificial intelligence age: high-throughput library generation, machine learning, and a pathway from correlations to the underpinning physics185Tracking materials science data lineage to manage millions of materials experiments and analyses62Report of the Basic Energy Sciences Roundtable on Liquid Solar Fuels14COPPER-BASED TERNARY OXIDE SEMICONDUCTORS FOR SOLAR ENERGY CONVERSION AND ENVIRONMENTAL REMEDIATION1Nature of Nitrogen Incorporation in BiVO 4 Photoanodes through Chemical and Physical Methods35Efficient Solar Water Splitting Photocathodes Comprising a Copper Oxide Heterostructure Protected by a Thin Carbon Layer80Magnetic field improved photoelectrochemical synthesis of 5,5′-azotetrazolate energetic salts and hydrogen in a hematite photoanode-based cell13Practical challenges in the development of photoelectrochemical solar fuels production102Recent advances in two-dimensional ferromagnetism: materials synthesis, physical properties and device applications106Combinatorial screening yields discovery of 29 metal oxide photoanodes for solar fuel generation17DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments44Ferrites: emerging light absorbers for solar water splitting93Machine learning and computation: exploring structure-property correlations in inorganic crystalline materials2Multiscale Concentrated Solar Power1The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools60Quasi-degenerate states and their dynamics in oxygen deficient reducible metal oxides37Computational functionality‐driven design of semiconductors for optoelectronic applications58Evaluation of Copper Vanadate (β-Cu2V2O7) as a Photoanode Material for Photoelectrochemical Water Oxidation65Study of intermetallics for corrosion and creep resistant microstructure in Mg-RE and Mg-Al-RE alloys through a data-centric high-throughput DFT framework33An automatically curated first-principles database of ferroelectrics69High-throughput characterization of Ag–V–O nanostructured thin-film materials libraries for photoelectrochemical solar water splitting12High-Throughput Computational Studies in Catalysis and Materials Research, and Their Impact on Rational Design5Successes and Opportunities for Discovery of Metal Oxide Photoanodes for Solar Fuels Generators36Exploring non-adiabaticity to CO reduction reaction through ab initio molecular dynamics simulation4A machine learning workflow for molecular analysis: application to melting points53High-pressure characterization of multifunctional CrVO 4232D/2D Heterostructured Photocatalysts: An Emerging Platform for Artificial Photosynthesis110Ab Initio Discovery of Stable Double Perovskite Oxides Na2BIO6 (B = Bi, In) with Promising Optoelectronic Properties11Phase-Pure Copper Vanadate (α-CuV2O6): Solution Combustion Synthesis and Characterization46High‐throughput computational materials screening and discovery of optoelectronic semiconductors100Adaptive machine learning for efficient materials design31Structural and photoelectrochemical properties in the thin film system Cu–Fe–V–O and its ternary subsystems Fe–V–O and Cu–V–O9Aqueous Diels–Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory7High pressure crystal structures of orthovanadates and their properties46High‐Throughput Approaches for the Discovery of Supramolecular Organic Cages29Suitability of Cu-substituted β-Mn2V2O7 and Mn-substituted β-Cu2V2O7 for photocatalytic water-splitting20Silicate glass matrix@Cu2O/Cu2V2O7 p-n heterojunction for enhanced visible light photo-degradation of sulfamethoxazole: High charge separation and interfacial transfer121Quaternary Oxide Photoanode Discovery Improves the Spectral Response and Photovoltage of Copper Vanadates21High Throughput Discovery of Effective Metal Doping in FeVO4 for Photoelectrochemical Water Splitting11High-Throughput Exploration of Metal Vanadate Thin-Film Systems (M–V–O, M = Cu, Ag, W, Cr, Co, Fe) for Solar Water Splitting: Composition, Structure, Stability, and Photoelectrochemical Properties18Integrating data mining and machine learning to discover high-strength ductile titanium alloys188A Faster Path to Solar Water Splitting17Transition metal vanadates electrodes in lithium-ion batteries: A holistic review112The Hubbard-U correction and optical properties of d metal oxide photocatalysts18Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen34Toward autonomous design and synthesis of novel inorganic materials159Machine learned features from density of states for accurate adsorption energy prediction257Promises and perils of computational materials databases43Binary and Ternary Vanadium Oxides: General Overview, Physical Properties, and Photochemical Processes for Environmental Applications58Overcoming Phase‐Purity Challenges in Complex Metal Oxide Photoelectrodes: A Case Study of CuBi2O448Rational Synthesis of “Grape‐like” Ni2V2O7 Microspheres as High‐capacity Anodes for Rechargeable Lithium Batteries13Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps168High-throughput screening of ternary vanadate photoanodes for efficient oxygen evolution reactions: A review of band-gap engineering16Effect of nitrogen annealing on the optoelectronic properties of manganese vanadate2Structure motif-centric learning framework for inorganic crystalline systems.24Structure motif–centric learning framework for inorganic crystalline systems34Nanoscale Heterogeneities and Composition–Reactivity Relationships in Copper Vanadate Photoanodes2Materials Representation and Transfer Learning for Multi-Property Prediction4Materials Representation and Transfer Learning for Multi-Property Prediction1Materials representation and transfer learning for multi-property prediction71Band Edge Energy Tuning through Electronic Character Hybridization in Ternary Metal Vanadates12Accelerating materials discovery with Bayesian optimization and graph deep learning142Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts32An Object-Oriented Framework to Enable Workflow Evolution Across Materials Acceleration Platforms0Discovery and Development of Semiconductors and Structures for Photoelectrochemical Energy Conversion2High-Throughput Computational Screening for Bipolar Magnetic Semiconductors14The role of selective contacts and built-in field for charge separation and transport in photoelectrochemical devices52Toward autonomous materials research: Recent progress and future challenges60Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings91Nanostructured Iron Vanadate Photoanodes with Enhanced Visible Absorption and Charge Separation24Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets7Polyoxovanadates as Precursors for the Synthesis of Colloidal Multi-Metal Oxide Nanocrystals9Materials structure–property factorization for identification of synergistic phase interactions in complex solar fuels photoanodes7Unsupervised machine learning to classify crystal structures according to their structural distortion: A case study on Li-argyrodite solid-state electrolytes11Perovskite synthesizability using graph neural networks80Physically Informed Machine Learning Prediction of Electronic Density of States72Long-term solar water and CO2 splitting with photoelectrochemical BiOI–BiVO4 tandems134Addressing solar photochemistry durability with an amorphous nickel antimonate photoanode8High throughput discovery of enhanced visible photoactivity in Fe–Cr vanadate solar fuels photoanodes10Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery551An Object-Oriented Framework to Enable Workflow Evolution across Materials Acceleration Platforms1Sun, heat and electricity. A comprehensive study of non‐pollutant alternatives to produce green hydrogen20Advances and challenges in DFT-based energy materials design30Human- and machine-centred designs of molecules and materials for sustainability and decarbonization137Stability Design Principles of Manganese-Based Oxides in Acid76An object-oriented framework to enable workflow evolution across materials acceleration platforms21Calibrating DFT Formation Enthalpy Calculations by Multifidelity Machine Learning43Discovery of Hydrogen Spillover-Based Binary Electrocatalysts for Hydrogen Evolution: From Theory to Experiment68Solar fuel processing: Comparative mini-review on research, technology development, and scaling43Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation118Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature58Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis82The Synergistic Effect of Adsorption-Photocatalysis for Removal of Organic Pollutants on Mesoporous Cu2V2O7/Cu3V2O8/g-C3N4 Heterojunction41Surveying Metal Antimonate Photoanodes for Solar Fuel Generation8Data-Driven Discovery of Robust Materials for Photocatalytic Energy Conversion16Optimal high-throughput virtual screening pipeline for efficient selection of redox-active organic materials7Fe Substitutions Improve Spectral Response of Bi2WO6-Based Photoanodes14Hole Collection and Surface Kinetics in Mo-Doped FeVO4 Photoanodes during Photoelectrochemical Water Oxidation10Catalytic heterostructured materials for CO 2 mitigation and conversion into fuels: a renewable energy approach towards a sustainable environment24Picoscale structure of functional materials constructed by functional units3Earth-abundant photoelectrodes for water splitting and alternate oxidation reactions: Recent advances and future perspectives69

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