FURI | Spring 2021

Neighboring Single Atoms Catalyst Acceleration of Hydrodehalogenation of Organic Pollutants — An Ab Into Study with Pt Catalyst

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Organohalides are toxic materials present in water that are poisonous to living organisms. A common method for decontamination is through hydrodehalogenation using a noble metal catalyst such as Pt and Pd. However, noble metals are expensive and scarcely present, thus their optimization need to increase. This can be done by using single or neighboring atom catalyst instead of nanoparticles. To develop a fundamental understanding of hydrodehalogenation reaction using Platinum as neighboring atoms (n-Pt SAC), isolated single atom (i-Pt SAC) and nanoparticle catalyst (Ptnano), 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. The energy of different meta-stable states is calculated of hydrodehalogenation reaction on n-Pt SAC, i-Pt SAC and Ptnano 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.

Student researcher

Tracy Flores Chavez

Chemical engineering

Hometown: Phoenix, Arizona, United States

Graduation date: Spring 2021

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