ArticleACS central science2019
Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations.
Article in ACS central science, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed, 79 citations in OpenAlex.
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- Electronic and Steric Tuning of Molecular Acidity toward Unified Models for Excited State Proton Transfer.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Layer-dependent Schottky contact at TaXNanoscale advances · 2025Article
- Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange.Nature chemistry · 2024Article
- Machine learning demonstrates the impact of proton transfer and solvent dynamics on COChemical science · 2024Article
- The hydrogen-bonding dynamics of water to a nitrile-functionalized electrode is modulated by voltage according to ultrafast 2D IR spectroscopy.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Tunable electronic structures, Rashba splitting, and optical and photocatalytic responses of MSSe-PtONanoscale advances · 2023Article
- Investigation of the structural, electronic, mechanical, and optical properties of NaXClRSC advances · 2023Article
- Revealing the electronic, optical and photocatalytic properties of PN-MNanoscale advances · 2023Article
- Forming Bonds While Breaking Old Ones: Isomer-Dependent Formation of HThe journal of physical chemistry. A · 2023Article
- Highly Altered State of Proton Transport in Acid Pools in Charged Reverse Micelles.Journal of the American Chemical Society · 2023Article
- First-principles structural, elastic and optoelectronics study of sodium niobate and tantalate perovskites.Scientific reports · 2022Article
- Spectral signatures of excess-proton waiting and transfer-path dynamics in aqueous hydrochloric acid solutions.Nature communications · 2022Article
- Quantum mechanical effects in acid-base chemistry.Chemical science · 2022Article
- Intriguing interfacial characteristics of the CS contact with MXRSC advances · 2022Article
- Intriguing electronic, optical and photocatalytic performance of BSe, MRSC advances · 2021Article
- Least-Squares Fitting of Multidimensional Spectra to Kubo Line-Shape Models.The journal of physical chemistry. B · 2021Article
- Proton Traffic Jam: Effect of Nanoconfinement and Acid Concentration on Proton Hopping Mechanism.Angewandte Chemie (International ed. in English) · 2021Article
- Structure and dynamics of nanoconfined water and aqueous solutions.The European physical journal. E, Soft matter · 2021Review
- First principles study of electronic and optical properties and photocatalytic performance of GaN-SiS van der Waals heterostructure.RSC advances · 2021Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Proton transfer in water is ubiquitous and a critical elementary event that, via proton hopping between water molecules, enables protons to diffuse much faster than other ions. The problem of the anomalous nature of proton transport in water was first identified by Grotthuss over 200 years ago. In spite of a vast amount of modern research effort, there are still many unanswered questions about proton transport in water. An experimental determination of the proton hopping time has remained elusive due to its ultrafast nature and the lack of direct experimental observables. Here, we use two-dimensional infrared spectroscopy to extract the chemical exchange rates between hydronium and water in acid solutions using a vibrational probe, methyl thiocyanate. Ab initio molecular dynamics (AIMD) simulations demonstrate that the chemical exchange is dominated by proton hopping. The observed experimental and simulated acid concentration dependence then allow us to extrapolate the measured single step proton hopping time to the dilute limit, which, within error, gives the same value as inferred from measurements of the proton mobility and NMR line width analysis. In addition to obtaining the proton hopping time in the dilute limit from direct measurements and AIMD simulations, the results indicate that proton hopping in dilute acid solutions is induced by the concerted multi-water molecule hydrogen bond rearrangement that occurs in pure water. This proposition on the dynamics that drive proton hopping is confirmed by a combination of experimental results from the literature.
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Registered trials
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