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RESEARCH PAPER · Catalysis Science & Technology · 2022

Prospects and challenges for autonomous catalyst discovery viewed from an experimental perspective

Annette Trunschke

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Prospects and challenges for autonomous catalyst discovery viewed from an experimental perspectiveOriginalA data-driven high-throughput workflow applied to promoted In-oxide catalysts for CO 2 hydrogenation to methanol17Synthesize in a Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis1Tuning catalysis by surface-deposition of elements on oxidation catalysts via atomic layer deposition3Exploring catalytic reaction networks with machine learning159Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use37Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use6A Review of Transition Metal Boride, Carbide, Pnictide, and Chalcogenide Water Oxidation Electrocatalysts295Advancing catalysis research through FAIR data principles implemented in a local data infrastructure – a case study of an automated test reactor12Automated approaches, reaction parameterisation, and data science in organometallic chemistry and catalysis: towards improving synthetic chemistry and accelerating mechanistic understanding20Automatic feature engineering for catalyst design using small data without prior knowledge of target catalysis60Ontologies4Cat: investigating the landscape of ontologies for catalysis research data management14Roadmap on Data-Centric Materials Science0Roadmap on Data-Centric Materials Science1Catalysis paves the way to a new era of the petrochemical industry12Data Analytics for Catalysis Predictions: Are We Ready Yet?5Roadmap on data-centric materials science27From Characterization to Discovery: Artificial Intelligence, Machine Learning and High-Throughput Experiments for Heterogeneous Catalyst Design190Towards the automation of nanoparticle syntheses: The case study of gold nanoparticles obtained at room temperature9Advancements in Synthetic Biology for Enhancing Cyanobacterial Capabilities in Sustainable Plastic Production: A Green Horizon Perspective33Lights on the Synthesis of Surfactant‐Free Colloidal Gold Nanoparticles in Alkaline Mixtures of Alcohols and Water14A case study in the development of improved promoted Pt catalysts for propane dehydrogenation through Bayesian optimization with uncertainty quantification14CatBot – a high-throughput catalyst synthesis and testing system with roll to roll transfer6General data management workflow to process tabular data in automated and high-throughput heterogeneous catalysis research6High-Throughput Methods for Accelerated Catalyst Discovery3Machine learning and text mining approaches to design selective catalyst reduction synthesis routes5A new era in catalysis: Combining Al, DFT, single atom catalysis, and comprehensive characterizations applied to catalytic oxidation of C1-C4 volatile organic compounds24Surfactant-free colloidal gold nanoparticles: Room temperature synthesis, size control and opportunities for catalysis12Plasma catalysis for sustainable industry: lab-scale studies and pathways to upscaling21SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data5AI Approaches to Homogeneous Catalysis with Transition Metal Complexes47A Scoring Model for Catalyst Informatics Based on Real-Time High-Throughput Fluorogenic Assay for Catalyst Discovery and Kinetic Profiling1Production of Polymer Monomers through Integrated Catalytic Approaches3Machine learning application in thermal CO2 hydrogenation: catalyst design, process optimization, and mechanism insights13Statistical and Predictive Analysis of Supported Catalytically Active Metal Solutions (SCALMS) in Propane Dehydrogenation2Autonomous catalysis research with human–AI–robot collaboration37Data as a Key Resource in Catalysis: A Community Account7Application and prospects of artificial intelligence in condensed matter structural chemistry0Combinatorial to autonomous experimentation0Polycarbonate synthesis via ring-opening polymerization: catalysts, mechanisms, and sustainable strategies1PyMESpec: a Python toolbox for automated modulation excitation spectroscopic data analysis and transient experiments0Quantum-Catalyst Conversion of Biomass into Value-Added Products0Redox-driven exsolution and reintegration in high-entropy oxide catalysts0Roadmap for transforming heterogeneous catalysis with artificial intelligence27Machine-Learning-Guided Discovery and Statistical Analysis of Multielemental Reverse Water–Gas Shift Catalysts1High-Throughput Electrochemistry Using Scanning Electrochemical Cells4AI-Driven Electrocatalyst Discovery: Integrating Machine Learning, Density Functional Theory, and High-Throughput Screening for Sustainable Energy Conversion0

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