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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F20%3A00539853" target="_blank" >RIV/68081707:_____/20:00539853 - isvavai.cz</a>

Result on the web

<a href="https://pubs.rsc.org/en/content/articlelanding/2020/CP/C9CP06970D#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2020/CP/C9CP06970D#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c9cp06970d" target="_blank" >10.1039/c9cp06970d</a>

Result language

angličtina

Original language name

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

Original language description

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 angstrom(-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 angstrom(-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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10608 - Biochemistry and molecular biology

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Volume of the periodical

22

Issue of the periodical within the volume

19

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

10438-10446

UT code for WoS article

000537251100071

EID of the result in the Scopus database

2-s2.0-85085264937