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Metal-organic coordination networks on a titanium carbide MXene: DFT based grand canonical Monte Carlo simulation

Gorbunov, Vitaly A., Uliankina, Anastasiia I., Stishenko, Pavel V. and Myshlyavtsev, Alexander V. 2022. Metal-organic coordination networks on a titanium carbide MXene: DFT based grand canonical Monte Carlo simulation. Applied Surface Science 598 , 153834. 10.1016/j.apsusc.2022.153834

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The self-assembly of 2D metal–organic networks comprising 1,3,5-tris (pyridyl)benzene (TPyB) molecules and copper atoms on the oxygen-terminated titanium carbide MXene surface was theoretically investigated. We have developed a lattice model of the TPyB-Cu networks on the energetically heterogeneous Ti2CO2(0001) surface. The model based on DFT calculations of the structure and energy of key adsorption complexes and metal–organic structures. Using the grand canonical Monte Carlo method, we have calculated and analyzed adsorption isotherms, structure, potential energy, and heat capacity of the adlayer. Due to steric hindrances in the three-fold Cu-TPyB junction, metal–organic structures consisting of only two-fold Cu-TPyB coordination motifs predominantly emerge on the Ti2CO2(0001) surface: honeycomb (HON), honeycomb filled with Cu3TPyB (HON + Cu3TPyB) and zigzag (ZZ) phases. These phases differ in the local environment of the copper adatoms. Thermal stability of the phases decreases in the following series: ZZ, HON + Cu3TPyB and HON. Self-assembly of these structures offers the opportunity to stabilize and “tune” properties of the single-atom Cu/Ti2CO2(0001) catalyst. We hope that our results will stimulate further experimental studies of hybrid “metal–organic network/MXene” catalysts.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: Elsevier
ISSN: 0169-4332
Funders: Ministry of Science and Higher Education of the Russian Federation
Date of First Compliant Deposit: 5 August 2022
Date of Acceptance: 26 May 2022
Last Modified: 07 Nov 2023 10:43

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