ArticleThe journal of physical chemistry letters2022
Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD: Anomalous Temperature Distributions from Commonly Used Thermostats.
Article in The journal of physical chemistry letters, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice.Small methods · 2026Review
- Lattice Carbon-Mediated Ultralow-Barrier C-C Coupling for Selective CO Electroreduction to Ethylene.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Potential-dependent polaron formation activates TiONature communications · 2026Article
- The Intricacies of Computational Electrochemistry.ACS energy letters · 2025Review
- Article
- Hexafluorophosphate additive enables durable seawater oxidation at ampere-level current density.Nature communications · 2025Article
- Aqueous alternating electrolysis prolongs electrode lifespans under harsh operation conditions.Nature communications · 2024Article
- Multistep COThe journal of physical chemistry. A · 2023Article
- Zooming into the Inner Helmholtz Plane of Pt(111)-Aqueous Solution Interfaces: Chemisorbed Water and Partially Charged Ions.JACS Au · 2023Article
- Surface functionalization of graphene nanosheet with poly (L-histidine) and its application in drug delivery: covalent vs non-covalent approaches.Scientific reports · 2022Article
- Zeolite-confined subnanometric PtSn mimicking mortise-and-tenon joinery for catalytic propane dehydrogenation.Nature communications · 2022Article
Corrections and comments
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Authors and funding
8 authors.
Funding
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Abstract
Density functional theory-based molecular dynamics (DFT-MD) has been widely used for studying the chemistry of heterogeneous interfacial systems under operational conditions. We report frequently overlooked errors in thermostated or constant-temperature DFT-MD simulations applied to study (electro)catalytic chemistry. Our results demonstrate that commonly used thermostats such as Nosé-Hoover, Berendsen, and simple velocity-rescaling methods fail to provide a reliable temperature description for systems considered. Instead, nonconstant temperatures and large temperature gradients within the different parts of the system are observed. The errors are not a "feature" of any particular code but are present in several
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