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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

22

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

10438-10446

Kód UT WoS článku

000537251100071

EID výsledku v databázi Scopus

2-s2.0-85085264937