ArticleJournal of the American Chemical Society2023
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments.
Article in Journal of the American Chemical Society, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces.Journal of chemical theory and computation · 2026Article
- Surface Adsorption at the Thermodynamic Limit Using Periodic DLPNO-MP2 Theory: A Study of CO on MgO at Dilute and Dense Coverages.Journal of chemical theory and computation · 2026Article
- Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.Journal of chemical theory and computation · 2025Article
- Icing a three-layer cake for predictive modelling of adsorption.Nature chemistry · 2025Article
- An accurate and efficient framework for modelling the surface chemistry of ionic materials.Nature chemistry · 2025Article
- A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations.Nature communications · 2025Article
- Periodic Implementation of the Random Phase Approximation with Numerical Atomic Orbitals and Dual Reciprocal Space Grids.Journal of chemical theory and computation · 2025Article
- Basis Set Incompleteness Errors in Fixed-Node Diffusion Monte Carlo Calculations on Noncovalent Interactions.Journal of chemical theory and computation · 2025Article
- Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method.Journal of computational chemistry · 2025Article
- Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces.Chemical science · 2025Review
- Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications.The journal of physical chemistry. A · 2024Article
- Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory.Faraday discussions · 2024Article
- Wannier Function Localization Using Bloch Intrinsic Atomic Orbitals.The journal of physical chemistry. A · 2024Article
- Investigating the Basis Set Convergence of Diagrammatically Decomposed Coupled-Cluster Correlation Energy Contributions for the Uniform Electron Gas.Journal of chemical theory and computation · 2024Article
- Beyond Single-Reference Fixed-Node Approximation inJournal of chemical theory and computation · 2024Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key quantity where experimental measurements and theoretical calculations meet, with agreement being necessary for reliable predictions of chemical reaction rates and mechanisms. The prototypical molecule-surface system is CO adsorbed on MgO, but despite intense scrutiny from theory and experiment, there is still no consensus on its adsorption energy. In particular, the large cost of accurate many-body methods makes reaching converged theoretical estimates difficult, generating a wide range of values. In this work, we address this challenge, leveraging the latest advances in diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] to obtain accurate predictions for CO on MgO. These reliable theoretical estimates allow us to evaluate the inconsistencies in published temperature-programed desorption experiments, revealing that they arise from variations in employed pre-exponential factors. Utilizing this insight, we derive new experimental estimates of the (electronic) adsorption energy with a (more) precise pre-exponential factor. As a culmination of all of this effort, we are able to reach a consensus between multiple theoretical calculations and multiple experiments for the first time. In addition, we show that our recently developed cluster-based CCSD(T) approach provides a low-cost route toward achieving accurate adsorption energies. This sets the stage for affordable and reliable theoretical predictions of chemical reactions on surfaces to guide the realization of new catalysts and gas storage materials.
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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.