A Cr-phthalocyanine monolayer as a potential catalyst for NO reduction investigated by DFT calculations

• Main Authors: Jittima Meeprasert, Anchalee Junkaew, Nawee Kungwan, Bavornpon Jansang, Supawadee Namuangruk
• Format: Journal
• Published: 2018
• Subjects: Chemical Engineering; Chemistry
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84959201851&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/55395
• Institution: Chiang Mai University

© 2016 The Royal Society of Chemistry. The reaction mechanism of nitric oxide (NO) reduction to nitrous oxide (N2O) and N2catalyzed by a Cr-phthalocyanine sheet (CrPc) was investigated using periodic density functional theory (DFT). The results show that direct NO dissociation on the catalyst is inh...