|
OALib Journal期刊
ISSN: 2333-9721
费用：99美元
|
|
|
|
丁醇醛和丁醇酸热解形成co和co2机理的密度泛函理论研究
, PP. 979-984
Keywords: 2,3,4-羟基丁醛,2,3,4-羟基丁酸,脱羰基反应,脱羧基反应,密度泛函理论
Abstract:
？采用密度泛函理论方法b3lyp/cc-pvtz,对模型化合物2,3,4-羟基丁醛的脱羰基和2,3,4-羟基丁酸的脱羧基反应机理进行了量子化学理论研究。对两种模型化合物分别设计了三种热解反应途径,计算了不同温度下各热解反应途径的标准热力学及动力学参数。计算结果表明,纤维素热解过程中co2和co的逸出分别与脱羧基和脱羰基反应相对应,脱羧基和脱羰基反应均为分子内氢原子转移的协同过程。脱羰基反应是吸热反应,而脱羧基反应是放热反应。饱和丁醇醛的脱羰基反应反应能垒为288.8kj/mol,脱水后的不饱和烯醇醛的脱羰基反应能垒增大;饱和丁醇酸的脱羧基反应能垒较高,为303.4kj/mol,脱水后的不饱和烯醇酸的脱羧基反应能垒明显减小,这说明脱水有利于co2的生成。
| [1] | leungdyc,yinxl,wucz.areviewonthedevelopmentandcommercializationofbiomassgasificationtechnologiesinchina[j].renewablesustainableenergyrev,2004,8(6):565-580.
|
| [2] | sonobet,worasuwannarakn.kineticanalysesofbiomasspyrolysisusingthedistributedactivationenergymodel[j].fuel,2008,87(3):414-421.
|
| [3] | wangs,guos,wangk,luoz.influenceoftheinteractionofcomponentsonthepyrolysisbehaviorofbiomass[j].janalapplpyrolysis,2011,91(1):183-189.
|
| [4] | piskorzj,radleind,scotds.onthemechanismoftherapidpyrolysisofcellulose[j].janalapplpyrolysis,1986,9(1):121-137.
|
| [5] | 廖艳芬,骆仲泱,王树荣,余春江,岑可法.纤维素快速热裂解机理试验研究:ⅰ试验研究[j].燃料化学学报,2003,31(2):133-138.(liaoyan-fen,luozhong-yang,wangshu-rong,yuchun-jiang,cenke-fa.mechanismofcelluloserapidpyrolysis:ⅰmechanismanalysis[j].journaloffuelchemistryandtechnology,2003,31(2):133-138.)
|
| [6] | 黄金保,刘朝,曾桂生,谢宇,童红,李伟民.左旋葡聚糖热解机理的密度泛函理论研究[j].燃料化学学报,2012,40(7):807-815.(huangjin-bao,liuchao,zenggui-sheng,xieyu,tonghong,liwei-min.adensityfunctionaltheorystudyonthemechanismoflevoglucosanpyrolysis[j].journaloffuelchemistryandtechnology,2012,40(7):807-815.)
|
| [7] | gaussian03,revisiona.1,frischmj,etal.gaussian,inc.,pittsburghpa,2003.
|
| [8] | arseneaude.competitivereactioninthethermaldecompositionofcellulose[j].canjchem,1971,49(4):632-638.
|
| [9] | huangj,liuc,weis,huangx,lih.densityfunctionaltheoreticalstudiesonpyrolysismechanismofβ-d-glucopyranose[j].jmolstruct:theochem,2010,958(1/3):64-70.
|
| [10] | 黄金保,刘朝,魏顺安,黄晓露.纤维素热解形成左旋葡聚糖机理的理论研究[j].燃料化学学报,2011,39(8):590-594.(huangjin-bao,liuchao,weishun-an,huangxiao-lu.atheoreticalstudyonthemechanismoflevoglucosanformationincellulosepyrolysis[j].journaloffuelchemistryandtechnology,2011,39(8):590-594.)
|
| [11] | 王树荣,廖艳芬,谭洪,骆仲泱,岑可法.纤维素快速热裂解机理试验研究:ⅱ机理分析[j].燃料化学学报,2003,31(4):317-321.(wangshu-rong,liaoyan-fen,tanhong,luozhong-yang,cenke-fa.mechanismofcelluloserapidpyrolysis:ⅱmechanismanalysis[j].journaloffuelchemistryandtechnology,2003,31(4):317-321.)
|
| [12] | bridgwaterav,peacockegvc.fastpyrolysisprocessesforbiomass[j].renewablesustainableenergyrev,2000,4(1):1-73.
|
Full-Text
|
|
Contact Us
service@oalib.com QQ:3279437679 
WhatsApp +8615387084133
|
|
