Title

Silicene Catalyzed Reduction of Nitrobenzene to Aniline: a Computational Study

Faculty Sponsor

Haiying He

College

Arts and Sciences

Department/Program

Department of Physics and Astronomy

ORCID Identifier(s)

orcid.org/0000-0002-2771-0083

Document Type

Poster Presentation

Symposium Date

Spring 5-4-2017

Abstract

The reduction of nitrobenzene to aniline has a broad range of applications in the production of rubbers, dyes, agrochemicals, and pharmaceuticals. Currently, use of metal catalysts is the most popular method of performing this reaction on a large scale. These metal catalysts usually require high-temperature and/or high-pressure reaction conditions, and produce hazardous chemicals. This has led to a call for more environmentally friendly nonmetal catalysts. Recent studies suggest that silicene, the recently discovered silicon counterpart of graphene, could potentially work as a nonmetal catalyst, due to its unique electronic property and strong interactions with molecules containing nitrogen and oxygen. In this computational study, we have investigated the plausibility of using silicene as a catalyst for the reduction of nitrobenzene. Possible reaction mechanisms will be discussed with a highlight of the difference between silicene and metal catalysts. All calculations were performed in the framework of density functional theory.

Biographical Information about Author(s)

Christopher Morrissey is a senior physic major at Valparaiso University. He is graduating this year and will be taking a gap year in between undergraduate school and graduate school. The research project being presented is his honors project. Over spring break, He presented this research at the American Physical Society March Meeting in New Orleans. The project was inspired be research he did with Professor He last year, as well as research he did over the summer at Michigan Tech University.

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