The valence electron-core electron interactions are described by projector augmented wave potentials (PAW) and the valance electron configurations are: Ti: 3d 3 4s 1 , Al: 3s 2 3p 1 , O: 2s 2 2p 4 , Cl: 3s² 3p⁵, C:2s 2 2p 2 and H:1s 1 . Calculations were performed using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. The employed convergence criterion for the energy was 1 × 10 -4 eV while that for the forces was -2 × 10 -2 eV/Å. The geometry was optimized by relaxing the ionic positions using an energy cut-off of 400 eV as well as a Monkhorst-Pack k-point sampling grid of ( Reaction energetics were calculated using: