Molecular Study of Phenyl Formation on ZSM-5: Comparison between Surface and Gas Phase Reactions

ABSTRACT

This study investigates the mechanism of aromatic formation from acetylene over zeolite catalyst. The mechanism of reaction was focused following continuous acetylene addition scheme at two different phases: gaseous and adsorbed phases. By evaluating the Gibbs free energy (ΔG) profile of theoretical density functional theory calculation, the comparison could summarize adequately whether, in the presence of zeolite particle, the aromatic formation reactions could have reduced barrier energies of addition reactions with respect to the gaseous phase ones, a sort of catalytic effect.

KEYWORDS:

• Aromatic
• acetylene
• adsorbed phase
• density functional theory
• ethynyl radical
• gaseous phase
• surface reactions

Acknowledgment

This research was inspired by the work of Prof. Glauco Tonachini and his research team in the Universita di Torino, Italy. The author would like to thank him for knowledge, experience, and opportunity that has been given.

Additional information

Funding

The authors acknowledge a generous funding from the Program Penelitian, Pengabdian kepada Masyarakat, dan Inovasi (P3MI) Kelompok Keahlian ITB 2017. Part of this research was also funded by 2018 KIST School Partnership Project of Korea Institute of Science and Technology (KIST).