Insertion of OH into Acyl Groups to Form Carboxylic Acids: A DFT Study on Aspects of Aqueous Phase Reforming

Chen, Benjamin Wei Jie

Monday, June 15, 2015

Ballroom B (Lawrence Convention Center)

Benjamin Wei Jie Chen^1,2, Alexander Genest³ and Notker Rösch^3,4, (1)Institute of High Performance Computing, Agency for Science, Technology and Research, Singapore, (2)University of Wisconsin-Madison, USA, (3)Agency for Science, Technology and Research, Singapore, (4)Technische Universität München, Germany.

DFT calculations suggest decarboxylation and decarbonylation as parallel pathways for aqueous phase reforming. OH insertion, a key step in the decarboxylation pathway, was characterized computationally to estimate the flux from decarboxylation on various transition metal surfaces. The oxophilicity of the metal is a good descriptor of OH insertion activity.

Extended Abstracts:

NACS BenjaminChen-21Oct2014.pdf (255.3KB) - Extended Abstract

P-Mo-B-201 Insertion of OH into Acyl Groups to Form Carboxylic Acids: A DFT Study on Aspects of Aqueous Phase Reforming