CO AND NO DESORPTION FROM N-BOUNDED CARBONACEOUS SURFACE COMPLEXES: DENSITY FUNCTIONAL THEORY CALCULATIONS

摘要：

The reaction of N-bounded carbon with oxygen and subsequent desorption at molecular-level was investigated using a density functional theory. The calculations show that the structure of surface N-containing carbon complexes will show different behaviour in CO and NO desorption after chemisorption of O2. For the dissociative adsorption of O2 on N-containing carbon surface, there is no significant difference in armchair and zigzag structure in terms of thermodynamics. However, the desorption of CO and NO shows different depending on the graphite structure. For zigzag structure, desorption of CO will be more favourable than NO while for armchair, CO and NO desorption will all be favourable.

关键词： Coal combustion chemisorption NO desorption quantum chemical calculation

作者: Shaobin WANG Karina Sendt Brian S.Haynes

作者单位: Department of Chemical Engineering, Curtin University of Technology, GPO Box U1987, Perth, WA 6845, Department of Chemical Engineering, The University of Sydney, NSW 2006, Australia

会议类型: 国际会议

会议名称: 第六届煤燃烧国际会议(The 6th International Symposium on Coal Combustion)

会议地点: 武汉

会议语种:英文

页码: 522-526

在线出版日期: 2007-12-01（万方平台首次上网日期，不代表论文的发表时间）