ArticleJACS Au2021
Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces.
Article in JACS Au, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 25 citations in OpenAlex.
- First principles reactive flux theory for surface reactions revealing multiple channels and recrossing dynamics.Nature communications · 2026Article
- Approach to Evaluating Reorganization Energies of Interfacial Electrochemical Reactions.ACS electrochemistry · 2025Article
- The role of dynamics in heterogeneous catalysis: Surface diffusivity and NProceedings of the National Academy of Sciences of the United States of America · 2023Article
- Achieving Theory-Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling.Accounts of chemical research · 2022Article
- Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats.The journal of physical chemistry letters · 2022Article
- Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors.The Journal of chemical physics · 2021Article
Corrections and comments
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Authors and funding
8 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This work considers the evaluation of density functional theory (DFT) when comparing against experimental observations of CO binding trends on the strong binding Pt(111) and intermediate binding Cu(111) and for weak binding Ag(111) and Au(111) surfaces important in electrocatalysis. By introducing thermal fluctuations using appropriate statistical mechanical NVT and NPT ensembles, we find that the RPBE and B97M-rV DFT functionals yield qualitatively better metal surface strain trends and CO enthalpies of binding for Cu(111) and Pt(111) than found at 0 K, thereby correcting the overbinding by 0.2 to 0.3 eV to yield better agreement with the enthalpies determined from experiment. The importance of dispersion effects are manifest for the weak CO binding Ag(111) and Au(111) surfaces at finite temperatures in which the RPBE functional does not bind CO at all, while the B97M-rV functional shows that the CO-metal interactions are a mixture of chemisorbed and physisorbed species with binding enthalpies that are within ∼0.05 eV of experiment. Across all M(111) surfaces, we show that the B97M-rV functional consistently predicts the correct
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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.