Generation mechanism of NO_(x)and N_(2)O precursors(NH_(3)and HCN)from aspartic acid pyrolysis:A DFT study  

作　　者：Kang Peng Qin Wu Fu Zongqiang Wang Tipeng Ju Liwei Tan Zhongfu 

机构地区：[1]Institute of Energy Economics and Environment,School of Economics and Management,North China Electric Power University,Beijing 102206,China [2]National Engineering Laboratory for Biomass Power Generation Equipment,School of Renewable Energy Engineering,North China Electric Power University,Beijing 102206,China [3]School of Materials Science and Mechanical Engineering,Beijing Technology and Business University,Beijing 100048,China

出　　处：《International Journal of Agricultural and Biological Engineering》2016年第5期166-176,共11页国际农业与生物工程学报（英文）

基　　金：the National Natural Science Foundation of China(51106051,51206044);the National Science Foundation of China(71273090,71573084);the Fundamental Research Funds for the Central Universities(2016YQ07,2015QN09,2014MS36,2014ZD14);the Beijing Natural Science Foundation(3132017)and“111”Project(B12034).

摘　　要：In order to better understand the mechanism of NO_(x)and N_(2)Oprecursors(NH_(3)and HCN)from aspartic acid(Asp)pyrolysis,decomposition reaction networks resulting in the generation of NH_(3)and HCN were investigated by employing density function theory methods.After several pathways were analyzed in detail,two series of pyrolytic reactions containing three possible pathways were proposed.All the reactants,transition states,intermediates and products were optimized,also the electronic properties on these crucial points were discussed,which shows that Cαacts as the most active site to initiate the pyrolysis reaction,where the direct Cα-Cβbond breakage,due to the atomic charge population of repulsion,led to one key route for the generation of HCN,and the transfer of Hαfrom Cαto Cβresulting in another key route for the generation of HCN,while the transfer of Hαfrom Cαto N atom of Asp resulting in the key route for the generation of HN3.Further,the kinetic analysis based on speed control method in each key reaction pathway was conducted to further compare the generation of HCN and NH_(3)under various temperatures.The above results are in accordance with the related experimental results.

关 键 词：PYROLYSIS aspartic acid(Asp) amino acid DFT 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]