Molecular insights from theoretical calculations explain the differences in affinity and diffusion of airborne contaminants on surfaces of hBN and graphene

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F21%3A10247665" target="_blank" >RIV/61989100:27740/21:10247665 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15640/21:73610306 RIV/61989592:15310/21:73610306

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0169433221014562?via%3Dihub#ak005" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0169433221014562?via%3Dihub#ak005</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.apsusc.2021.150382" target="_blank" >10.1016/j.apsusc.2021.150382</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular insights from theoretical calculations explain the differences in affinity and diffusion of airborne contaminants on surfaces of hBN and graphene

Popis výsledku v původním jazyce

Exposed surfaces of two-dimensional (2D) materials are susceptible to the adsorption of various molecules including airborne contaminants, which can affect their performance in real applications. Hexagonal boron nitride (hBN) is structurally the closest relative to graphite and its single layer form to graphene. The adsorption of organic molecules to graphene was subject of extensive research, however, little is known about interaction of adsorbates to hBN surface. We studied the affinity of organic molecules to the surface of hBN by inverse gas chromatography. The adsorption enthalpies of polar molecules including acetonitrile, nitromethane, ethanol, and acetone exhibited strong coverage dependency up to 20 % of a monolayer. Density functional theory and molecular dynamics calculations were employed to understand and interpret experimentally measured adsorption enthalpies. The calculations revealed that the strong affinity of polar molecules at low coverage was due to adsorption on steps and edges of hBN. The calculated surface diffusion barriers of all molecules were rather low, i.e., below 0.5 kcal/mol (except for benzene and cyclohexane), and molecules adsorbed on the surface behaved like a 2D gas. The results demonstrated that coupling inverse gas chromatography with computer simulations can provide vital insights into the mechanism of adsorption at the molecular level. (C) 2021 Elsevier B.V.

Název v anglickém jazyce

Molecular insights from theoretical calculations explain the differences in affinity and diffusion of airborne contaminants on surfaces of hBN and graphene

Popis výsledku anglicky

Exposed surfaces of two-dimensional (2D) materials are susceptible to the adsorption of various molecules including airborne contaminants, which can affect their performance in real applications. Hexagonal boron nitride (hBN) is structurally the closest relative to graphite and its single layer form to graphene. The adsorption of organic molecules to graphene was subject of extensive research, however, little is known about interaction of adsorbates to hBN surface. We studied the affinity of organic molecules to the surface of hBN by inverse gas chromatography. The adsorption enthalpies of polar molecules including acetonitrile, nitromethane, ethanol, and acetone exhibited strong coverage dependency up to 20 % of a monolayer. Density functional theory and molecular dynamics calculations were employed to understand and interpret experimentally measured adsorption enthalpies. The calculations revealed that the strong affinity of polar molecules at low coverage was due to adsorption on steps and edges of hBN. The calculated surface diffusion barriers of all molecules were rather low, i.e., below 0.5 kcal/mol (except for benzene and cyclohexane), and molecules adsorbed on the surface behaved like a 2D gas. The results demonstrated that coupling inverse gas chromatography with computer simulations can provide vital insights into the mechanism of adsorption at the molecular level. (C) 2021 Elsevier B.V.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

<a href="/cs/project/EF16_019%2F0000754" target="_blank" >EF16_019/0000754: Nanotechnologie pro budoucnost</a><br>

Návaznosti

—

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Applied Surface Science

ISSN

0169-4332

e-ISSN

—

Svazek periodika

565

Číslo periodika v rámci svazku

1 November 2021

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000681161800005

EID výsledku v databázi Scopus

2-s2.0-85109067333