Metal-organic coordination networks on a titanium carbide MXene: DFT based grand canonical Monte Carlo simulation
نویسندگان
چکیده
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 TPyB-Cu energetically heterogeneous Ti2CO2(0001) surface. based DFT calculations structure energy key adsorption complexes structures. Using grand canonical Monte Carlo method, we calculated analyzed isotherms, structure, potential energy, heat capacity adlayer. Due to steric hindrances in three-fold Cu-TPyB junction, structures consisting only two-fold coordination motifs predominantly emerge surface: honeycomb (HON), filled with Cu3TPyB (HON + Cu3TPyB) zigzag (ZZ) phases. These phases differ local environment adatoms. Thermal stability decreases following series: ZZ, HON HON. Self-assembly these offers opportunity stabilize “tune” properties single-atom Cu/Ti2CO2(0001) catalyst. hope that our results will stimulate further experimental studies hybrid “metal–organic network/MXene” catalysts.
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ژورنال
عنوان ژورنال: Applied Surface Science
سال: 2022
ISSN: ['1873-5584', '0169-4332']
DOI: https://doi.org/10.1016/j.apsusc.2022.153834