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

ACS Nano
Rina IbragimovaHannu-Pekka Komsa

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...Continue Reading

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Citations

Jul 4, 2020·Journal of Computational Chemistry·Sergey S AkimenkoPavel V Stishenko
Aug 21, 2020·ChemSusChem·Hetian ChenQianfan Zhang
Nov 12, 2019·Chemical Reviews·Zhongheng FuRuifeng Zhang
Mar 4, 2021·The Journal of Physical Chemistry Letters·Rina IbragimovaHannu-Pekka Komsa
Jul 1, 2020·Chemical Reviews·Simon FleischmannVeronica Augustyn
Sep 4, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Mehal P KushalkarJuewen Liu
Nov 11, 2021·Nanotechnology·Shupei LvJingguo Li
Nov 16, 2020··P. V. StishenkoT. R. Kayumova

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Methods Mentioned

BETA
nuclear magnetic resonance

Software Mentioned

VASP
ATAT
MultiComponent Easy Monte Carlo Code (

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