pH-Dependent Distribution of Functional Groups on Titanium-Based MXenes
Rina IbragimovaDepartment of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto, FinlandM. J. PuskaDepartment of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto, FinlandHannu‐Pekka KomsaDepartment of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto, Finland
2019en
ABI
Аннотация
, 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.
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