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DS: Fachverband Dünne Schichten

DS 13: Focus Session: 2D Transition Metal Carbides, Nitrides and Carbonitrides II (joint session DS/MM/O)

DS 13.5: Hauptvortrag

Donnerstag, 21. März 2024, 11:00–11:30, A 053

MXenes as materials for carbon capture, storage, and usage technologies: Computational insights & predictions — •Francesc Viñes — Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1-11, 08028 Barcelona, Spain

Environmentally-wise, pristine MXenes have been proposed as suited materials for carbon capture and storage (CCS) technologies, as predicted by computational density functional theory (DFT) simulations on suited models.1 Such MXenes display a high affinity towards carbon dioxide (CO2), strongly binding it, and activating it by charge transfer, gaining a bent CO2 with elongated bonds. The CCS capabilities highlighted through kinetic phase diagrams (KPD) were confirmed by experiments,2 showing a high CO2 uptake due to the MXene high surface area, specially high when MXene is made of light transition Ti or V metals. Furthermore, given the CO2 activation pristine MXenes can be used in carbon capture and use (CCU) technologies, acting as heterogeneous catalysts. A recent DFT study shows MXenes use as heterogeneous catalysts for the reverse water gas shift reaction (RWGS), where a KPD analysis reveals a swing mode RWGS operation, where CO2 is first converted into CO oxidizing the MXene surface, later regenerated by hydrogen treatment releasing water.

1 Morales-García et al. J. Mater. Chem. A 6 (2018) 3381. 2 Persson et al. Adv. Mater. 31 (2019) 1805472. 3 Morales-Salvador et al. ACS Catal. 11 (2021) 11248.

Keywords: MXenes; DFT; CCS; CCU; Kinetics