Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization

Literature Information

Publication Date 2020-02-12
DOI 10.1039/C9CP06970D
Impact Factor 3.676
Authors

Fabrizio Creazzo, Sana Bougueroua, Alessandra Serva, Jiri Sponer, Franz Saija, Marie-Pierre Gaigeot


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Abstract

DFT-based molecular dynamics simulations of the electrified air–liquid water interface are presented, where a homogeneous field is applied parallel to the surface plane. We unveil the field intensity for the onset of proton transfer and molecular dissociation; the protonic current/proton conductivity is measured as a function of the field intensity/voltage. The air–water interface is shown to exhibit a proton conductivity twice the one in the liquid water for field intensities below 0.40 V Å−1. We show that this difference arises from the very specific organization of water in the binding interfacial layer (BIL, i.e. the air–water interface region) into a 2D-HBond-network that is maintained and enforced at the electrified interface. Beyond fields of 0.40 V Å−1, water in the BIL and in the bulk liquid are aligned in the same way by the rather intense fields, hence leading to the same proton conductivity in both BIL and bulk water.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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