ReviewChemical Society reviews2018
Towards operando computational modeling in heterogeneous catalysis.
Review in Chemical Society reviews, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 49 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
49 citing papers in PubMed.
- Coverage-Dependent Free-Energy Bottlenecks in CO Adsorption and Desorption on Ru(0001).JACS Au · 2026Article
- The role of the NNature communications · 2026Article
- Construction of Sabatier Volcanoes for COAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Superlattice Architectures for Advancing Photothermal Catalysis: Mechanisms and Applications.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Review
- The actual Co(10-12) surface structure and CO activation.Nature communications · 2026Article
- Orchestrating structure and chemistry dynamics for cluster catalysis.National science review · 2026Article
- Nature and Dynamics of Active Sites in Cu-Based Catalysts for the COAccounts of chemical research · 2026Article
- Machine learning approaches for electrocatalyst design in water splitting: a review for green hydrogen production.Frontiers in chemistry · 2026Review
- Recent Advances in Heterogeneous Frustrated Lewis Pair: Synthesis, Characterization, and Catalysis.Advanced materials (Deerfield Beach, Fla.) · 2025Review
- No Time for Nitrides: How Cobalt Alloying Promotes Iron Catalysts for Ammonia Decomposition.ACS catalysis · 2025Article
- Probing weak chemical interactions of metal surface atoms with CO-terminated AFM tips identifies molecular adsorption sites.Nature communications · 2025Article
- Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective.Journal of chemical information and modeling · 2025Review
- How Doping Regulates As(III) Adsorption at TiOMolecules (Basel, Switzerland) · 2024Article
- Dynamic Active Sites In Situ Formed in Metal Nanoparticle Reshaping under Reaction Conditions.JACS Au · 2024Article
- Highly parallelizable path sampling with minimal rejections using asynchronous replica exchange and infinite swaps.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Following the dynamics of industrial catalysts under operando conditions.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- The role of dynamics in heterogeneous catalysis: Surface diffusivity and NProceedings of the National Academy of Sciences of the United States of America · 2023Article
- Accelerated discovery of multi-elemental reverse water-gas shift catalysts using extrapolative machine learning approach.Nature communications · 2023Article
- Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations.ACS catalysis · 2023Review
- The need forChemical science · 2023Article
Corrections and comments
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade. Experimental work has extended from ultra-high vacuum and low temperature towards operando conditions. These developments have motivated the computational community to move from standard descriptive computational models, based on inspection of the potential energy surface at 0 K and low reactant concentrations (0 K/UHV model), to more realistic conditions. The transition from 0 K/UHV to operando models has been backed by significant developments in computer hardware and software over the past few decades. New methodological developments, designed to overcome part of the gap between 0 K/UHV and operando conditions, include (i) global optimization techniques, (ii) ab initio constrained thermodynamics, (iii) biased molecular dynamics, (iv) microkinetic models of reaction networks and (v) machine learning approaches. The importance of the transition is highlighted by discussing how the molecular level picture of catalytic sites and the associated reaction mechanisms changes when the chemical environment, pressure and temperature effects are correctly accounted for in molecular simulations. It is the purpose of this review to discuss each method on an equal footing, and to draw connections between methods, particularly where they may be applied in combination.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.