煤焦油化学链气化裂解产物与载氧体反应趋势研究  

Study on Reaction Trend of Chemical Looping Cracking Products of Coal Tar with Oxygen Carrier

作　　者：王金玉 李勇鹏[1] 巩建[1] 巩明鑫 王翠苹[1] WANG Jinyu;LI Yongpeng;GONG Jian;GONG Mingxin;WANG Cuiping(School of Electromechanic Engineering,Qingdao University,Qingdao 266071,China)

机构地区：[1]青岛大学机电工程学院,山东青岛266071

出　　处：《青岛大学学报（工程技术版）》2018年第1期65-68,74,共5页Journal of Qingdao University(Engineering & Technology Edition)

基　　金：国家自然科学基金面上资助项目(51676102);山东省自然科学基金重点资助项目(ZR2015QZ02);山东省重点研发计划项目(2016GSF117005)

摘　　要：基于密度泛函理论,本文利用分子动力学模拟软件Material studio 8.0,对煤焦油化学链气化裂解产生的CO、CO_2、C、H_2、CH_4等产物和过剩载氧体发生的二次反应进行研究,并对Fe_2O_3与CO、H_2、CH_4气相产物的反应势垒进行比较。研究结果表明,在温度相同时,铁基载氧体与H_2最先发生反应,反应势垒最低,与CO反应势垒次之,而载氧体与CH_4之间较难发生反应。在煤焦油化学链气化反应器末端,应采取措施避免CO和H_2与载氧体发生二次反应。该研究对提高化学链气化效率具有指导意义。Based on the density functional theory(DFT),the gas products of coal tar Chemical-looping gasification(CO,CO 2,C,H 2,CH 4,etc.)and excess oxygen carrier react second reactionwere studied by using molecular dynamics simulation software Material studio 8.0,specifically on the iron oxide and the gas products of CO,H 2,CH 4 reaction barrier were compared.The results show that the reaction barrier of iron-based oxygen carrier and H 2 is the lowest at the same temperature(850℃),and the reaction barrier of iron-based oxygen carrier and CO is the second,iron-basedoxygen carrier and CH 4 is difficult to react.Therefore,at the end of the coal tar Chemical-looping gasificationreactor,weshould take measures to avoid CO,H 2 and oxygen carrier react secondary reaction.It has great theoretical significance to improve the efficiency of Chemical-looping gasification.

关 键 词：煤焦油 铁基载氧体 化学链裂解 反应势垒 M S模拟中图 

分 类 号：TQ523.6[化学工程—煤化学工程]