20.500.12556/RUL-165250 Pivotal role of surface terminations in MXene thermodynamic stability MXenes, i.e., two-dimensional transition metal carbides and nitrides, have been reported as promising materials for various applications, including energy storage, biomedicine, and electronics. The family of MXenes has proliferated, and the chemical space of synthesized MXenes has expanded to 13 transition metals and a dozen elements in surface terminations. The diverse chemistry of MXenes enables systematical tuning of MXene properties to meet the needs of target applications. However, synthesizing new MXene compositions largely relies on a trial-and-error approach. To overcome it, computational predictions of MXene compositions that are thermodynamically stable are crucial to rationalize experimental efforts. Here, we report a comprehensive computational screening for thermodynamically stable MXenes across 29 transition metals and 11 surface terminations. Density functional theory calculations are employed to compute the energy above the convex energy hull as a descriptor of thermodynamic stability. The results are analyzed to explore factors crucial for determining the thermodynamic stability of MXenes, by which the chemistry of surface terminations is found to play a crucial role. The insights on the chemistry of 998 MXene compositions predicted to be (meta)stable are given to systematically guide further research on MXene synthesis and application. energy materials thermodynamic stability transition metals two dimensional materials materiali kovine karbidi nitridi shranjevanje energije elektronika biomedicina true false true Angleški jezik Slovenski jezik Članek v reviji 2024-11-28 08:43:47 2024-11-28 08:43:48 2024-12-13 09:58:30 0000-00-00 00:00:00 2024 0 0 Str. 10295−10306 iss. 20 Vol. 36 2024 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 620.1/.2 1520-5002 10.1021/acs.chemmater.4c02274 216643843 rems-et-al-2024-pivotal-role-of-surface-terminations-in-mxene-thermodynamic-stability.pdf rems-et-al-2024-pivotal-role-of-surface-terminations-in-mxene-thermodynamic-stability.pdf 1 737F5F6C72E8FACE94BB8C8325416F4B d57062bc83185f8a98f998ef337486b3fd0d711de04eaf748313bee74ac1fd86 6c261f6f-ad5c-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=196317 https://pubs.acs.org/doi/10.1021/acs.chemmater.4c02274 1 16fb72ec-ad5c-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=196314 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0