FURI | Fall 2020

Neighboring Single Atoms Catalyst Acceleration of Hydrodehalogenation of Organic Pollutants: An Ab Initio Study with Pt Catalyst

Organohalides are toxic materials present in water which are poisonous to living organisms. A common method for decontamination is though hydrodehalogenation using noble metal catalyst such as Pt and Pd. However, noble metals are expensive and scarcely present, thus their optimization needs to increase. This can be done by using single or neighboring atom catalyst instead of nanoparticles. To develop fundamental understanding of hydrodehalogenation reaction using Platinum as neighboring atoms(n-Pt SAC), isolated single atom(i-Pt SAC) and nanoparticle catalyst(Pt_nano), first principles are used with programs such as Vienna Ab initio Simulation (VASP) package to perform periodic density functional theory calculations using the Perdew-Burke- Ernzerhof (PBE) functionals. Energy of different meta-stable states are calculated of hydrodehalogenation reaction on n-Pt SAC, i-Pt SAC and Pt_nano and compared with experimental results. Different reaction pathways are also studied to find the selectivity of hydrodehalogenation reaction over different catalyst.  Thus, with the data we hope to find the best catalysts system for stabilizing desirable intermediates states and control bond activation.