ReviewJournal of chemical information and modeling2025
Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective.
Review in Journal of chemical information and modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 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.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
2 citing papers in PubMed.
- A Practical Guide to Heterogeneous Catalysis in Hydrocarbon Transformations.Chemistry, an Asian journal · 2025Review
- Advanced TiOMolecules (Basel, Switzerland) · 2025Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Heterogeneous catalysis plays a critical role in many industrial processes, including the production of fuels, chemicals, and pharmaceuticals, and research to improve current catalytic processes is important to make the chemical industry more sustainable. Despite its importance, the challenge of identifying optimal catalysts with the required activity and selectivity persists, demanding a detailed understanding of the complex interactions between catalysts and reactants at various length and time scales. Density functional theory (DFT) has been the workhorse in modeling heterogeneous catalysis for more than three decades. While DFT has been instrumental, this review explores the application of quantum computing algorithms in modeling heterogeneous catalysis, which could bring a paradigm shift in our approach to understanding catalytic interfaces. Bridging academic and industrial perspectives by focusing on emerging materials, such as multicomponent alloys, single-atom catalysts, and magnetic catalysts, we delve into the limitations of DFT in capturing strong correlation effects and spin-related phenomena. The review also presents important algorithms and their applications relevant to heterogeneous catalysis modeling to showcase advancements in the field. Additionally, the review explores embedding strategies where quantum computing algorithms handle strongly correlated regions, while traditional quantum chemistry algorithms address the remainder, thereby offering a promising approach for large-scale heterogeneous catalysis modeling. Looking forward, ongoing investments by academia and industry reflect a growing enthusiasm for quantum computing's potential in heterogeneous catalysis research. The review concludes by envisioning a future where quantum computing algorithms seamlessly integrate into research workflows, propelling us into a new era of computational chemistry and thereby reshaping the landscape of modeling heterogeneous catalysis.
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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.