Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties

Rina Ibragimova; Paul Erhart; Patrick Rinke; Hannu Pekka Komsa

doi:10.1021/acs.jpclett.0c03710

Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties

Rina Ibragimova
, Paul Erhart
, Patrick Rinke
, Hannu Pekka Komsa^*

^*Corresponding author for this work

Chalmers University of Technology

Research output: Contribution to journal › Article › Scientific › peer-review

218 Citations (Scopus)

209 Downloads (Pure)

Abstract

Using a multiscale computational scheme, we study the trends in distribution and composition of the surface functional groups -O, -OH, and -F on two-dimensional (2D) transition metal carbides and nitrides (MXenes). We consider Ti2N, Ti4N3, Nb2C, Nb4C3, Ti2C, and Ti3C2 to explore MXenes with different chemistry and different number of atomic layers. Using a combination of cluster expansion, Monte Carlo, and density functional theory methods, we study the distribution and composition of functional groups at experimentally relevant conditions. We show that mixtures of functional groups are favorable on all studied MXene surfaces. The distribution of functional groups appears to be largely independent of the type of metal, carbon, or nitrogen species and/or number of atomic layers in the MXene. We further show that some properties (e.g., the work function) strongly depend on the surface composition, while others, for example, the electric conductivity, exhibit only a weak dependence.

Original language	English
Pages (from-to)	2377-2384
Number of pages	8
Journal	Journal of Physical Chemistry Letters
Volume	12
Issue number	9
Early online date	2021
DOIs	https://doi.org/10.1021/acs.jpclett.0c03710
Publication status	Published - 11 Mar 2021
MoE publication type	A1 Journal article-refereed

Funding

We acknowledge funding from the Academy of Finland under Project No. 311058. We gratefully acknowledge CSC–IT Center for Science, Finland, and the Aalto Science-IT project for generous computational resources. We also thank HPC-EUROPA3 (INFRAIA-2016-1-730897) and the EC Research Innovation Action under the H2020 Programme. In particular, we acknowledge the computer resources and technical support provided by the Swedish National Infrastructure for Computing (SNIC) at PDC partially funded by the Swedish Research Council through Grant Agreement No. 2018-05973.

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acs.jpclett.0c03710Final published version, 7.11 MBLicence: CC BY

Cite this

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title = "Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties",

abstract = "Using a multiscale computational scheme, we study the trends in distribution and composition of the surface functional groups -O, -OH, and -F on two-dimensional (2D) transition metal carbides and nitrides (MXenes). We consider Ti2N, Ti4N3, Nb2C, Nb4C3, Ti2C, and Ti3C2 to explore MXenes with different chemistry and different number of atomic layers. Using a combination of cluster expansion, Monte Carlo, and density functional theory methods, we study the distribution and composition of functional groups at experimentally relevant conditions. We show that mixtures of functional groups are favorable on all studied MXene surfaces. The distribution of functional groups appears to be largely independent of the type of metal, carbon, or nitrogen species and/or number of atomic layers in the MXene. We further show that some properties (e.g., the work function) strongly depend on the surface composition, while others, for example, the electric conductivity, exhibit only a weak dependence. ",

author = "Rina Ibragimova and Paul Erhart and Patrick Rinke and Komsa, \{Hannu Pekka\}",

note = "Funding Information: We acknowledge funding from the Academy of Finland under Project No. 311058. We gratefully acknowledge CSC–IT Center for Science, Finland, and the Aalto Science-IT project for generous computational resources. We also thank HPC-EUROPA3 (INFRAIA-2016-1-730897) and the EC Research Innovation Action under the H2020 Programme. In particular, we acknowledge the computer resources and technical support provided by the Swedish National Infrastructure for Computing (SNIC) at PDC partially funded by the Swedish Research Council through Grant Agreement No. 2018-05973. Publisher Copyright: {\textcopyright} Copyright: Copyright 2021 Elsevier B.V., All rights reserved.",

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doi = "10.1021/acs.jpclett.0c03710",

language = "English",

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AU - Ibragimova, Rina

AU - Erhart, Paul

AU - Rinke, Patrick

AU - Komsa, Hannu Pekka

N1 - Funding Information: We acknowledge funding from the Academy of Finland under Project No. 311058. We gratefully acknowledge CSC–IT Center for Science, Finland, and the Aalto Science-IT project for generous computational resources. We also thank HPC-EUROPA3 (INFRAIA-2016-1-730897) and the EC Research Innovation Action under the H2020 Programme. In particular, we acknowledge the computer resources and technical support provided by the Swedish National Infrastructure for Computing (SNIC) at PDC partially funded by the Swedish Research Council through Grant Agreement No. 2018-05973. Publisher Copyright: © Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/3/11

Y1 - 2021/3/11

N2 - Using a multiscale computational scheme, we study the trends in distribution and composition of the surface functional groups -O, -OH, and -F on two-dimensional (2D) transition metal carbides and nitrides (MXenes). We consider Ti2N, Ti4N3, Nb2C, Nb4C3, Ti2C, and Ti3C2 to explore MXenes with different chemistry and different number of atomic layers. Using a combination of cluster expansion, Monte Carlo, and density functional theory methods, we study the distribution and composition of functional groups at experimentally relevant conditions. We show that mixtures of functional groups are favorable on all studied MXene surfaces. The distribution of functional groups appears to be largely independent of the type of metal, carbon, or nitrogen species and/or number of atomic layers in the MXene. We further show that some properties (e.g., the work function) strongly depend on the surface composition, while others, for example, the electric conductivity, exhibit only a weak dependence.

AB - Using a multiscale computational scheme, we study the trends in distribution and composition of the surface functional groups -O, -OH, and -F on two-dimensional (2D) transition metal carbides and nitrides (MXenes). We consider Ti2N, Ti4N3, Nb2C, Nb4C3, Ti2C, and Ti3C2 to explore MXenes with different chemistry and different number of atomic layers. Using a combination of cluster expansion, Monte Carlo, and density functional theory methods, we study the distribution and composition of functional groups at experimentally relevant conditions. We show that mixtures of functional groups are favorable on all studied MXene surfaces. The distribution of functional groups appears to be largely independent of the type of metal, carbon, or nitrogen species and/or number of atomic layers in the MXene. We further show that some properties (e.g., the work function) strongly depend on the surface composition, while others, for example, the electric conductivity, exhibit only a weak dependence.

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EP - 2384

JO - Journal of Physical Chemistry Letters

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Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties

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Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties

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