ArticleThe journal of physical chemistry letters2024
Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals.
Article in The journal of physical chemistry letters, 2024. 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
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Who cites it
2 citing papers in PubMed.
- Capitalistic Chemistry.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Review
- Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces.Chemical science · 2025Review
Corrections and comments
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Predictive capability, accuracy, and affordability are essential features of a theory that is capable of describing dissociative chemisorption on a metal surface. This type of reaction is important for heterogeneous catalysis. Here we present an approach in which we use diffusion Monte Carlo (DMC) to pin the minimum barrier height and construct a density functional that reproduces this value. This predictive approach allows the construction of a potential energy surface at the cost of density functional theory while retaining near DMC accuracy. Scrutinizing effects of energy dissipation and quantum tunneling, dynamics calculations suggest the approach to be of near chemical accuracy, reproducing molecular beam sticking experiments for the showcase H
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Registered trials
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