PH-Dependent Distribution of Functional Groups on Titanium-Based MXenes

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Standard

PH-Dependent Distribution of Functional Groups on Titanium-Based MXenes. / Ibragimova, Rina; Puska, Martti J.; Komsa, Hannu Pekka.

julkaisussa: ACS Nano, Vuosikerta 13, Nro 8, 01.01.2019, s. 9171−9181.

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Harvard

APA

Vancouver

Author

Ibragimova, Rina ; Puska, Martti J. ; Komsa, Hannu Pekka. / PH-Dependent Distribution of Functional Groups on Titanium-Based MXenes. Julkaisussa: ACS Nano. 2019 ; Vuosikerta 13, Nro 8. Sivut 9171−9181.

Bibtex - Lataa

@article{f7d78598c78e4ae48ea1fe3be907f75a,
title = "PH-Dependent Distribution of Functional Groups on Titanium-Based MXenes",
abstract = "MXenes are a new rapidly developing class of two-dimensional materials with suitable properties for a broad range of applications. It has been shown that during synthesis of these materials the surfaces are usually functionalized by O, OH, and F and further suggested that controlling the surface allows controlling the material properties. However, a proper understanding of the surface structure is still missing, with a significant discrepancy between computational and experimental studies. Experiments consistently show formation of surfaces with mixed terminations, whereas computational studies point toward pure terminated surfaces. Here, we explain the formation of mixed functionalization on the surface of titanium-based two-dimensional carbides, Ti2C and Ti3C2, using a multiscale modeling scheme. Our scheme is based on calculating Gibbs free energy of formation by a combination of electronic structure calculations with cluster expansion and Monte Carlo simulations. Our calculations show formation of mixtures of O, OH, and F on the surface with the composition depending on pH, temperature, and the work function. On the other hand, our results also suggest a limited stable range of compositions, which challenges the paradigm of a high tunability of MXene properties.",
keywords = "2D materials, density functional theory, functional group, multiscale simulation, MXene",
author = "Rina Ibragimova and Puska, {Martti J.} and Komsa, {Hannu Pekka}",
year = "2019",
month = "1",
day = "1",
doi = "10.1021/acsnano.9b03511",
language = "English",
volume = "13",
pages = "9171−9181",
journal = "ACS Nano",
issn = "1936-0851",
publisher = "AMERICAN CHEMICAL SOCIETY",
number = "8",

}

RIS - Lataa

TY - JOUR

T1 - PH-Dependent Distribution of Functional Groups on Titanium-Based MXenes

AU - Ibragimova, Rina

AU - Puska, Martti J.

AU - Komsa, Hannu Pekka

PY - 2019/1/1

Y1 - 2019/1/1

N2 - MXenes are a new rapidly developing class of two-dimensional materials with suitable properties for a broad range of applications. It has been shown that during synthesis of these materials the surfaces are usually functionalized by O, OH, and F and further suggested that controlling the surface allows controlling the material properties. However, a proper understanding of the surface structure is still missing, with a significant discrepancy between computational and experimental studies. Experiments consistently show formation of surfaces with mixed terminations, whereas computational studies point toward pure terminated surfaces. Here, we explain the formation of mixed functionalization on the surface of titanium-based two-dimensional carbides, Ti2C and Ti3C2, using a multiscale modeling scheme. Our scheme is based on calculating Gibbs free energy of formation by a combination of electronic structure calculations with cluster expansion and Monte Carlo simulations. Our calculations show formation of mixtures of O, OH, and F on the surface with the composition depending on pH, temperature, and the work function. On the other hand, our results also suggest a limited stable range of compositions, which challenges the paradigm of a high tunability of MXene properties.

AB - MXenes are a new rapidly developing class of two-dimensional materials with suitable properties for a broad range of applications. It has been shown that during synthesis of these materials the surfaces are usually functionalized by O, OH, and F and further suggested that controlling the surface allows controlling the material properties. However, a proper understanding of the surface structure is still missing, with a significant discrepancy between computational and experimental studies. Experiments consistently show formation of surfaces with mixed terminations, whereas computational studies point toward pure terminated surfaces. Here, we explain the formation of mixed functionalization on the surface of titanium-based two-dimensional carbides, Ti2C and Ti3C2, using a multiscale modeling scheme. Our scheme is based on calculating Gibbs free energy of formation by a combination of electronic structure calculations with cluster expansion and Monte Carlo simulations. Our calculations show formation of mixtures of O, OH, and F on the surface with the composition depending on pH, temperature, and the work function. On the other hand, our results also suggest a limited stable range of compositions, which challenges the paradigm of a high tunability of MXene properties.

KW - 2D materials

KW - density functional theory

KW - functional group

KW - multiscale simulation

KW - MXene

UR - http://www.scopus.com/inward/record.url?scp=85071670589&partnerID=8YFLogxK

U2 - 10.1021/acsnano.9b03511

DO - 10.1021/acsnano.9b03511

M3 - Article

VL - 13

SP - 9171−9181

JO - ACS Nano

JF - ACS Nano

SN - 1936-0851

IS - 8

ER -

ID: 37107803