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RESEARCH PAPER · Chemical Society Reviews · 2018

Towards operando computational modeling in heterogeneous catalysis

Lukáš Grajciar, Christopher James Heard, A. A. Bondarenko, Mikhail V. Polynski, Jittima Meeprasert, Evgeny A. Pidko, Petr Nachtigall

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Towards operando computational modeling in heterogeneous catalysisOriginalComputational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities423The Nature and Catalytic Function of Cation Sites in Zeolites: a Computational Perspective150Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review219The effect of water on the validity of Löwenstein's rule48Operando computational catalysis: shape, structure, and coverage under reaction conditions24Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry113Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models86The Brønsted acidity of three- and two-dimensional zeolites28Advances in Sustainable Catalysis: A Computational Perspective53Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties20On the origin of the difference between type A and type B skeletal isomerization of alkenes catalyzed by zeolites: The crucial input of ab initio molecular dynamics60The Burden of Disproof42Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis222First-principles-based multiscale modelling of heterogeneous catalysis339Photochemistry with Cyanines in the Near Infrared: A Step to Chemistry 4.0 Technologies51Enumeration of de novo inorganic complexes for chemical discovery and machine learning42Making machine learning a useful tool in the accelerated discovery of transition metal complexes47Structure and Reactivity of the Mo/ZSM-5 Dehydroaromatization Catalyst: An Operando Computational Study78Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case4Dynamic Interplay between Defective UiO‐66 and Protic Solvents in Activated Processes19Breaking Linear Scaling Relationships with Secondary Interactions in Confined Space: A Case Study of Methane Oxidation by Fe/ZSM-5 Zeolite68Computational design of catalysts for bio-waste upgrading14Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis247Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory62Transforming Energy with Single-Atom Catalysts349Operando Modeling of Multicomponent Reactive Solutions in Homogeneous Catalysis: from Non‐standard Free Energies to Reaction Network Control14Machine Learning for Catalysis Informatics: Recent Applications and Prospects613Machine Learning in Catalysis, From Proposal to Practicing226Detailed description of the mathematical modeling of the catalytic naphtha reforming process dynamics5Emerging investigator series: first-principles and thermodynamics comparison of compositionally-tuned delafossites: cation release from the (001) surface of complex metal oxides21Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex178Nanoalloys for Energy Applications5Dynamic vs static behaviour of a supported nanoparticle with reaction-induced catalytic sites in a lattice model6Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights9Photophysics and photochemistry of NIR absorbers derived from cyanines: key to new technologies based on chemistry 4.076Spectroscopy in Catalysis1Restructuring effects of the chemical environment in metal nanocatalysis and single-atom catalysis98Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation61Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts78Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction39Emerging investigator series: first-principles and thermodynamics comparison of compositionally-tuned delafossites: cation release from the (001) surface of complex metal oxides0Recent advances in knowledge discovery for heterogeneous catalysis using machine learning130Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review28First-principles-aided thermodynamic modeling of transition-metal heterogeneous catalysts: A review28Comprehensive analysis of the influence of dispersion on group-14 rutile-type solids1Imaging spatiotemporal evolution of molecules and active sites in zeolite catalyst during methanol-to-olefins reaction106Opportunities in Catalysis over Metal-Zeotypes Enabled by Descriptions of Active Centers Beyond Their Binding Site45Zeolite (In)Stability under Aqueous or Steaming Conditions156The 2020 plasma catalysis roadmap655Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble6Analysis and control of acid sites in zeolites219Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening58Computational chemistry approaches for the preparation of supported catalysts: Progress and challenges19Directing-Group-Free, Carbonyl Group-Promoted Catalytic C–H Arylation of Bio-Based Furans23In Situ / Operando Electrocatalyst Characterization by X-ray Absorption Spectroscopy931Morphology Evolution of FCC and HCP Cobalt Induced by a CO Atmosphere from Ab Initio Thermodynamics19Composition- and Condition-Dependent Kinetics of Homogeneous Ester Hydrogenation by a Mn-Based Catalyst14Computational strategies to address the catalytic activity of nanoclusters8Applications of reticular diversity in metal–organic frameworks: An ever-evolving state of the art99A combined computational and experimental study of methane activation during oxidative coupling of methane (OCM) by surface metal oxide catalysts16C–H bond activation in light alkanes: a theoretical perspective375First-principles microkinetic simulations revealing the scaling relations and structure sensitivity of CO 2 hydrogenation to C 1 & C 2 oxygenates on Pd surfaces11Low-temperature water electrolysis14Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles40Neural Network Potential Simulations of Copper Supported on Zinc Oxide Surfaces0Understanding Biomass Chemistry Using Multiscale Molecular Modeling Approach1Theoretical Perspectives on the Modulation of Carbon on Transition-Metal Catalysts for Conversion of Carbon-Containing Resources65Vibrational spectroscopy and DFT analysis of 4-cyanophenylhydrazine: A potential SERS probe3Electrocatalytic Refinery for Sustainable Production of Fuels and Chemicals715Electrocatalytic Refinery for Sustainable Production of Fuels and Chemicals42Dynamic and Intermediate-Specific Local Coverage Controls the Syngas Conversion on Rh(111) Surfaces: An Operando Theoretical Analysis18Theoretical modeling for interfacial catalysis6Transition metal ‘cocktail’-type catalysis76Catalytic Methylation of m-Xylene, Toluene, and Benzene Using CO2 and H2 over TiO2-Supported Re and Zeolite Catalysts: Machine-Learning-Assisted Catalyst Optimization40Dynamic Surface Chemistry of Catalysts in Oxygen Evolution Reaction110Molecular Adsorption Kinetics: Nonlinear Entropy–Enthalpy Loss Quantified by Constrained AIMD and Insights into the Adsorption-Site Determination on Metal Oxides14Towards modeling spatiotemporal processes in metal–organic frameworks48Structure, Energetics, and Thermal Behavior of Bimetallic Re–Pt Clusters11Neuro-genetic machine learning framework accelerates the optimization of Ag/MnOx catalyst for total oxidation of toluene18Analysis of Updated Literature Data up to 2019 on the Oxidative Coupling of Methane Using an Extrapolative Machine‐Learning Method to Identify Novel Catalysts77The role of first principles simulations in studying (bio)catalytic processes14Mechanisms for Cr(VI) reduction by alcohols over clay edges: Reactive differences between ethanol and ethanediol, and selective conversions to Cr(IV), Cr(III) and Cr(II) species14Recent advances of nanofluids in micro/nano scale energy transportation49Surface organometallic and coordination chemistry approach to formation of single site heterogeneous catalysts3Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems840Dynamic evolution of catalytic active sites within zeolite catalysis4Coverage-Dependent Microkinetics in Heterogeneous Catalysis Powered by the Maximum Rate Analysis25The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation17Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study11Metal containing nanoclusters in zeolites1Uranium(VI) reduction at mineral surfaces by Fe(II): Periodic DFT studies of mechanistic aspects and combined action of Fe(II) with humic acid13Emerging applications of zeolites in catalysis, separation and host–guest assembly585Full life cycle characterization strategies for spatiotemporal evolution of heterogeneous catalysts4Insights into Coke Formation and Removal under Operating Conditions with a Quantum Nanoreactor Approach9Molecular dynamics and DFT study of 38-atom coinage metal clusters15Theoretical Studies on the Oligomerization of Silicate Species in Basic Solution9Deciphering Cryptic Behavior in Bimetallic Transition-Metal Complexes with Machine Learning9Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis97Machine learning in solid heterogeneous catalysis: Recent developments, challenges and perspectives151The Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis21Recent advances in electrocatalytic oxygen reduction for on-site hydrogen peroxide synthesis in acidic media238Dynamics of Heterogeneous Catalytic Processes at Operando Conditions87Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts14Single-Atom Engineering to Ignite 2D Transition Metal Dichalcogenide Based Catalysis: Fundamentals, Progress, and Beyond273Disordered Two-Dimensional Self-Organization of Ethyl Pyruvate Molecules on the Pt(111) Surface6Application of density functional theory and machine learning in heterogenous-based catalytic reactions for hydrogen production72Characterization techniques3Computational chemistry and the study and design of catalysts9Ga and Zn increase the oxygen affinity of Cu-based catalysts for the CO x hydrogenation according to ab initio atomistic thermodynamics25Global optimization of extraframework ensembles in zeolites: structural analysis of extraframework aluminum species in MOR and MFI zeolites17Improving the activity and synergistic catalysis of l -aspartate β-decarboxylase by arginine introduction on the surface1In Situ Experiments: Paving Ways for Rapid Development of Structural Metallic Materials for a Sustainable Future2LSTM Neural Networks With Attention Mechanisms for Accelerated Prediction of Charge Density at Onset Condition of DC Corona Discharge4Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis6The Control of the Coordination Chemistry for the Genesis of Heterogeneous Catalytically Active Sites in Oxidation Reactions0Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis1Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis65Machine Learning Analysis of Literature Data on the Water Gas Shift Reaction toward Extrapolative Prediction of Novel Catalysts25Molecular insights for uranium(VI) adsorption at nano-TiO2 surfaces and reduction by alcohols and biomass sugars13Heterogeneous activation of persulfate by metal and non-metal catalyst for the degradation of sulfamethoxazole: A review333High Stability of Methanol to Aromatic Conversion over Bimetallic Ca,Ga-Modified ZSM-559Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges118Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO14Chemical Bonding in Homogenous Catalysis – Seen Through the Eyes of Vibrational Spectroscopy3Data-driven methods to predict the stability metrics of catalytic nanoparticles7Dynamic operation of Fischer-Tropsch reactors for power-to-liquid concepts: A review63Machine learning of lateral adsorbate interactions in surface reaction kinetics31Stability of oxidized states of freestanding and ceria-supported PtOx particles17Surface transformation thermodynamics of alkaline earth carbonates using first-principles calculations8The Control of the Coordination Chemistry for the Genesis of Heterogeneous Catalytically Active Sites in Oxidation Reactions**1The Control of the Coordination Chemistry for the Genesis of Heterogeneous Catalytically Active Sites in Oxidation Reactions**15Toward Computing Accurate Free Energies in Heterogeneous Catalysis: a Case Study for Adsorbed Isobutene in H-ZSM-522Accurate large-scale simulations of siliceous zeolites by neural network potentials58Synthesis of Heterogeneous Catalysts in Catalyst Informatics to Bridge Experiment and High-Throughput Calculation26Solid catalysts for the dehydrogenation of long-chain alkanes: lessons from the dehydrogenation of light alkanes and homogeneous molecular catalysis32Catalytic Profile Reactor for Multimodal Operando Measurements during Periodic Operation12Machine Learning in the Development of Adsorbents for Clean Energy Application and Greenhouse Gas Capture46Unraveling the photocatalytic mechanisms for U(VI) reduction by TiO211ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis38Design of Single-Atom Catalysts and Tracking Their Fate Using Operando and Advanced X-ray Spectroscopic Tools291Chemical fixation of CO2 with epoxides catalyzed by DBO as activator for the LiI promoted system: A theoretical study1Accessing complex reconstructed material structures with hybrid global optimization accelerated via on-the-fly machine learning13Case Studies: Raman Spectroscopy1Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models4Production of Co-Formulants for Biodiesel from Waste Mixtures Pyrolysis Oil Through Fe-Based Catalysts14The need for operando modelling of 27 Al NMR in zeolites: the effect of temperature, topology and water15Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates17Advancements in hydrogen energy research with the assistance of computational chemistry17Bridging the complexity gap in computational heterogeneous catalysis with machine learning280In Situ/Operando Characterization Techniques of Electrochemical CO2 Reduction54

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