Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight

• المؤلفون الرئيسيون: Anchalee Junkaew, Jittima Meeprasert, Bavornpon Jansang, Nawee Kungwan, Supawadee Namuangruk
• التنسيق: دورية
• منشور في: 2018
• الموضوعات: Chemical Engineering; Chemistry
• الوصول للمادة أونلاين: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85011086347&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/56947

© The Royal Society of Chemistry. The reaction mechanisms of NO oxidation on chromium-phthalocyanine (CrPc) were elucidated using density functional theory calculations and compared with NO reduction. The results reveal that the reaction of NO oxidation on CrPc is a two-consecutive step pathway whic...