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RESEARCH PAPER · Nature Communications · 2019

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

Arunima K. Singh, Joseph H. Montoya, John M. Gregoire, Kristin Aslaug Persson

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Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discoveryOriginalBig Data-Driven Materials Science and Its FAIR Data Infrastructure22Efficient Pourbaix diagrams of many-element compounds178Emerging nanostructured carbon-based non-precious metal electrocatalysts for selective electrochemical CO 2 reduction to CO105Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments24Designing materials for electrochemical carbon dioxide recycling1293Discovery of new materials using combinatorial synthesis and high-throughput characterization of thin-film materials libraries combined with computational methods357Report of the Basic Energy Sciences Roundtable on Liquid Solar Fuels14Inverse Design of Solid-State Materials via a Continuous Representation379Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals116A leaf-branch TiO2/carbon@MOF composite for selective CO2 photoreduction127Strategies for Designing Nanoparticles for Electro‐ and Photocatalytic CO2 Reduction13Renewable electricity storage using electrolysis247Facile synthesis of Mo-doped TiO2 for selective photocatalytic CO2 reduction to methane: Promoted H2O dissociation by Mo doping82Charge-transfer descriptor for the cycle performance of β-Li 2 MO 3 cathodes: role of oxygen dimers10Big Data-Driven Materials Science and Its FAIR Data Infrastructure38Industrial carbon dioxide capture and utilization: state of the art and future challenges1383Machine-enabled inverse design of inorganic solid materials: promises and challenges190Synergetic catalysis of a cobalt-based coordination polymer for selective visible-light driven CO 2 -to-CO conversion8Improving Artificial Photosynthesis over Carbon Nitride by Gas–Liquid–Solid Interface Management for Full Light‐Induced CO2 Reduction to C1 and C2 Fuels and O281Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods52Discovery of high-entropy ceramics via machine learning275Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices508Vorhersagen aus Hochdurchsatzstudien0Generative Adversarial Networks for Crystal Structure Prediction265Searching for high entropy alloys: A machine learning approach215Modeling the ternary chalcogenide Na 2 MoSe 4 from first-principles1Acid-Stable Oxides for Oxygen Electrocatalysis189One-pot synthesis of novel ternary Fe3N/Fe2O3/C3N4 photocatalyst for efficient removal of rhodamine B and CO2 reduction130Unique S-scheme heterojunctions in self-assembled TiO2/CsPbBr3 hybrids for CO2 photoreduction1456S-scheme heterojunction based on p-type ZnMn2O4 and n-type ZnO with improved photocatalytic CO2 reduction activity425Predicting aqueous stability of solid with computed Pourbaix diagram using SCAN functional177Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning128Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction197Predicting a new graphene derivative C3H as potential photocatalyst for water splitting and CO2 reduction4The Hubbard-U correction and optical properties of d metal oxide photocatalysts18Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules113Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides16Developing sustainable, high-performance perovskites in photocatalysis: design strategies and applications253Integration of zirconium-based metal–organic framework with CdS for enhanced photocatalytic conversion of CO 2 to CO41Photochemical reduction of carbon dioxide to formic acid115Photocatalytic and photochemical processes of AgCl/TiO 2 studied with a fully integrated X‐ray photoelectron spectrometer18Suppressing hydrogen evolution for high selective CO2 reduction through surface-reconstructed heterojunction photocatalyst63Crystal face-selective Bi4Ti3O12/BiOI heterojunction constructed for enhanced visible ligtht-driven photocatalytic activity37Rational Construction of Light-Driven Catalysts for CO 2 Reduction31Synergistic effect of iodine doped TiO2 nanoparticle/g-C3N4 nanosheets with upgraded visible-light-sensitive performance toward highly efficient and selective photocatalytic oxidation of aromatic alcohols under blue LED irradiation15Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery538Selective liquid chemicals on CO2 reduction by energy level tuned rGO/TiO2 dark cathode with BiVO4 photoanode25Single site anchored BiOBr nanosheets for visible-light-driven CO2 Reduction0Electronic-structure methods for materials design253Visible-light-driven photocatalysis of carbon dioxide and organic pollutants by MFeO2 (M = Li, Na, or K)88The rise of Nb-, Ta-, and Bi-based oxides/chalcogenides for photocatalytic applications17Noble-Metal-Free Multicomponent Nanointegration for Sustainable Energy Conversion264Advances in Near-Infrared Luminescent Materials without Cr3+: Crystal Structure Design, Luminescence Properties, and Applications171Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride16Enhancement of photocatalytic oxidation of benzyl alcohol by edge-functionalized modified carbon nitride: A DFT evaluation3Activity, selectivity, and stability of earth-abundant CuO/Cu2O/Cu0-based photocatalysts toward CO2 reduction166Artificial-intelligence-driven discovery of catalyst “genes” with application to CO2 activation on semiconductor oxides5ReactionDataExtractor: A Tool for Automated Extraction of Information from Chemical Reaction Schemes31Data-Driven Discovery of 2D Materials for Solar Water Splitting22Aqueous Stability of Zirconium Clusters, Including the Zr(IV) Hexanuclear Hydrolysis Complex [Zr 6 O 4 (OH) 4 (H 2 O) 24 ] 12+ , from Density Functional Theory22Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts32Photocatalytic and Photoelectrochemical Carbon Dioxide Reductions toward Value-Added Multicarbon Products36Non-noble metal-based cocatalysts for photocatalytic CO2 reduction58Towards a broad-operation window for stable CO 2 electroreduction to HCOOH by a design involving upcycling electroplating sludge-derived Sn@N/P-doped carbon11Electronic structure of strain-tunable Janus WSSe–ZnO heterostructures from first-principles17Fabrication of Nio Dopped Cuo Nanosheets Decorated with Resorcinol Farmaldehyde Resin for Enhanced Photocatalytic Application0NiFe-CN catalysts derived from the solid-phase exfoliation of NiFe-layered double hydroxide for CO 2 electroreduction16Recent Advances of Photocatalytic Hydrogenation of CO2 to Methanol44Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides145Quantifying transfer learning synergies in infinite-layer and perovskite nitrides, oxides, and fluorides6Atomistic insights into highly active reconstructed edges of monolayer 2H-WSe2 photocatalyst83Photocatalytic Reduction of CO 2 with H 2 O Mediated by Ce-Tailored Bismuth Oxybromide Surface Frustrated Lewis Pairs264Emerging Strategies for CO 2 Photoreduction to CH 4 : From Experimental to Data‐Driven Design151High-Throughput Computational Discovery and Intelligent Design of Two-Dimensional Functional Materials for Various Applications77Physically Informed Machine Learning Prediction of Electronic Density of States72SnTa2O6: A novel CO2 reduction photocatalyst with nearly 100% CO selectivity20Single‐Atom Catalysts (SACs) for Photocatalytic CO 2 Reduction with H 2 O: Activity, Product Selectivity, Stability, and Surface Chemistry122Research Progress on Photocatalytic Reduction of CO2 Based on CsPbBr3 Perovskite Materials12Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications38High‐Throughput Screening of Bicationic Redox Materials for Chemical Looping Ammonia Synthesis25Data-Driven Investigation of Tellurium-Containing Semiconductors for CO2 Reduction: Trends in Adsorption and Scaling Relations4Stabilization and Performance Enhancement Strategies for Halide Perovskite Photocatalysts139Screening of bimetallic electrocatalysts for water purification with machine learning18Diversity and recent progressive trend in MOFs-based photo-electrocatalysts for selective CO2 reduction14Photo‐Mediated Reduction of Carbon Dioxide to Formic and Other Carboxylic Acids by Ni‐Catalysis with Chelating Ligand0Shape‐Controlled NaTaO3 by Flux‐Mediated Synthesis6Epitaxial ZnGeP2 Thin Films on Si and GaP by Reactive Combinatorial Sputtering in Phosphine2First Principles Study of Photocatalytic Reduction of CO2 to CH4 on WS2-Supported Pt Clusters13Steering Photocatalytic CO2 Conversion over CsPbBr3 Perovskite Nanocrystals by Coupling with Transition-Metal Chalcogenides22In operando‐formed interface between silver and perovskite oxide for efficient electroreduction of carbon dioxide to carbon monoxide10Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis82Advanced nanomaterials for highly efficient CO 2 photoreduction and photocatalytic hydrogen evolution27Discovery of LaAlO3 as an efficient catalyst for two-electron water electrolysis towards hydrogen peroxide105Merging molecular catalysts and metal–organic frameworks for photocatalytic fuel production149Data-Driven Discovery of Robust Materials for Photocatalytic Energy Conversion16Engineering the Charge Density on an In2.77S4/Porous Organic Polymer Hybrid Photocatalyst for CO2-to-Ethylene Conversion Reaction151Photocatalytic degradation of dyes by novel electrospun nanofibers: A review126Emergence of Visible‐Light Water Oxidation Upon Hexaniobate‐Ligand Entrapment of Quantum‐Confined Copper‐Oxide Cores16Emergence of Visible‐Light Water Oxidation Upon Hexaniobate‐Ligand Entrapment of Quantum‐Confined Copper‐Oxide Cores3Codesign of an integrated metal–insulator–semiconductor photocathode for photoelectrochemical reduction of CO 2 to ethylene51Exploring the Potential of Nitrogen-Doped Graphene-Coated Copper Foam in Co2 Reduction Reactions0Piezocatalysis: a promising alternative route for CO 2 reduction43Sink or Source: Turning Greenhouse Gases into Renewable Energy0Trends in CO2 Reduction on Transition Metal Dichalcogenide Edges35pyGWBSE: a high throughput workflow package for GW-BSE calculations37Measuring Photoexcited Electron and Hole Dynamics in ZnTe and Modeling Excited State Core-Valence Effects in Transient Extreme Ultraviolet Reflection Spectroscopy12Photocatalytic CO2 capture on plasmonic copper nanoparticles in a biofluidic channel17A corpus of CO2 electrocatalytic reduction process extracted from the scientific literature18Architector for high-throughput cross-periodic table 3D complex building49AI for Nanomaterials Development in Clean Energy and Carbon Capture, Utilization and Storage (CCUS)122Photocatalytic CO2 reduction to C1–C5 hydrocarbons using K2Fe2O4/g-C3N4 as coupling photocatalyst58Versatile application of BiVO4/TiO2 S-scheme photocatalyst: Photocatalytic CO2 and Cr(VI) reduction75Transparent Conductive Encapsulants for Photoelectrochemical Applications4Advanced metal oxides nanostructures to recognize and eradicate water pollutants96Photocatalytic CO2 reduction833Enhancing prediction accuracy of physical band gaps in semiconductor materials18An evolutionary variational autoencoder for perovskite discovery11Fabrication and characterization of ZnGa1.01Te2.13/g-C3N4 heterojunction with enhanced photocatalytic activity10Sn-based materials in photocatalysis: A review48Oxygen vacancy-engineered BiOCl nanoflake with silver decoration for enhanced photocatalytic CO2 reduction at solid-gas interface59Transition metal bismuth spheres dispersed and anchored in benzene-ring-grafted porous g-C3N4 nanosheets for photocatalytic reduction of CO295Construction of IO-B-TiO2/In2O3 S-scheme heterojunction with photothermal effects and its highly efficient photocatalytic reduction of CO2 under full-spectrum light52Advancing magnetic material discovery through machine learning: Unveiling new manganese-based materials6Predicting synthesis recipes of inorganic crystal materials using elementwise template formulation15High-throughput screening of nano-hybrid metal–organic-frameworks for photocatalytic CO 2 reduction9Photovoltaic properties of novel quaternary chalcogenides based on high-throughput screening and first-principles calculations0Selective conversion of carbon dioxide to formate using few-layer nitrogen-doped graphene on copper foam with enhanced suppression of the hydrogen evolution reaction7Sn-assisted heteroepitaxy improves ZnTiN 2 photoabsorbers4Varied CO 2 photoreduction activities of UiO-66-NH 2 MOFs with different aggregation morphologies1A comprehensive review on photo-thermal co-catalytic reduction of CO2 to value-added chemicals116Data-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting47Optimal thermodynamic conditions to minimize kinetic by-products in aqueous materials synthesis26Recent Progress on the Surface and Bulk Modification of Carbon Nitrides for Photocatalytic Carbon Dioxide Reduction16Perovskite Nanocrystals In Situ Encapsulated in TiO2 Microspheres for Stable CO2 Photoreduction in Water13Recent advances on surface modification of non-oxide photocatalysts towards efficient CO2 conversion53Synthesizability of materials stoichiometry using semi-supervised learning21Photocatalytic reduction of carbon dioxide by BiTeX (X = Cl, Br, I) under visible-light irradiation21Efficiency of CO2 photoreduction to hydrocarbons with K2Fe2O4/rGO heterojunction as a photocatalyst38Inducing Cu2+ species to SrTiO3 nanofibers based on blend electrospinning for boosting CO2 photoreduction to CH3OH6Vacancy-Engineered 1D Nanorods with Spatially Segregated Dual Redox Sites for Visible-Light-Driven Cooperative CO2 Reduction14A deep generative modeling architecture for designing lattice-constrained perovskite materials29Multi-scale computational study of high-temperature corrosion and the design of corrosion-resistant alloys33Computational design of energy‐related materials: From first‐principles calculations to machine learning9Interfacially coupled Cu-cluster/GaN photocathode for efficient CO2 to ethylene conversion30Two-dimensional forms of robust CO2 reduction photocatalysts36Crystal synthesizability prediction using contrastive positive unlabeled learning6Design of double oxygen vacancy-rich Bi2O2S0.8F0.4/BiOBr S-scheme heterojunction via tuning band structure for CO2 photoreduction11Transformative strategies in photocatalyst design: merging computational methods and deep learning39Ab initio study on photocatalytic properties of PtSSe-WXY Janus heterostructures0Enhancing Photocatalytic Activity of Zno Via Natural Mineral-Driven Polarization for Co2 Reduction0

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