杂原子类煤结构模型化合物的热解及含硫化合物脱除的量子化学研究
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摘要
煤中氧、氮和硫在煤的利用过程中起着不容忽视的作用。氧在煤中存在的总量和形态直接影响煤的性质,而氮和硫在煤的热解过程中释放出的NOx和SO2对环境造成污染。尤其是含硫的热解煤气会对后续的工艺造成影响,如:催化剂的中毒,设备的腐蚀等。因此,如何有效地将煤中的氧转化成化工产品,且有效地控制煤利用过程中污染物质的释放一直是煤化工领域的一个研究课题。量子化学的迅速发展使得从分子结构和反应机理方面探讨煤热解过程中氧、氮和硫的迁移和释放以及热解煤气中主要含硫化合物的脱除等成为可能。
本文根据典型的动力煤热解产物的信息,选取和构建了一系列合适的类煤结构含氧、含氮和含硫的模型化合物,采用量子化学计算方法对这些模型化合物的热解机理进行了详细的研究,总结出煤中氧、氮和硫在热解过程中的迁移和释放规律。对热解煤气中的有机含硫化合物的转化机理和H_2S在脱硫剂作用下的反应机理进行了详细的研究。主要结论如下:
(1)类煤结构含氧模型化合物的热解机理
含醚氧键的类煤结构含氧模型化合物苯甲醚热解异构化生成邻甲基苯酚和对甲基苯酚的过程实际存在两条平行的连串反应路径;苯甲醚热解过程中的苯氧基自由基的三种共振结构,给出了甲基取代的环己二烯酮中间体的理论依据;甲基取代的环己二烯酮中间体经不同的分子内H转移路径而生成邻甲基苯酚和对甲基苯酚。
含羧基和羰基的类煤结构含氧模型化合物苯甲酸和苯甲醛的热解机理研究表明:煤中气体分子CO_2、CO的逸出与脱羧、脱羰基反应相对应,羧基的脱除反应活化能较小,即煤中CO_2的产生较CO早;相对于分子内化学键发生均裂的自由基反应机理,脱羧反应经由分子内H转移机理所需活化能较小,是煤低温热解时较易发生的过程,从而得出煤早期脱羧反应与煤的交联并无直接关系。
(2)类煤结构含氮模型化合物的热解机理
对于类煤结构含氮模型化合物喹啉和异喹啉的热解,提出了一个合理的包含了八条反应路径和一个共同的互变异构中间体的机理;中间体1-茚亚胺的两种互变异构结构在喹啉和异喹啉的热解过程中起到了一个中心作用,它决定了热解产物是相同的,并且热解的速率也是相同的;这种中间体的互变异构结构,只有通过量子化学计算才能发现它们的存在以及所起的重要作用。
(3)类煤结构含硫模型化合物的热解机理
确定了类煤结构含硫模型化合物噻吩和苯硫酚热解释放H_2S的反应路径;苯硫酚中的S在热解时迁移导致生成H_2S、CS和噻吩的研究表明:苯硫酚中的S最容易迁移导致H_2S的生成,且能量最有利的路径为硫醇官能团上的H转移到和硫相连的C上,然后S自由基离开并结合煤热解过程中的H自由基生成H_2S;比较噻吩和苯硫酚热解的动力学得出:苯硫酚热解所需要的活化能较小,这表明煤中的噻吩类结构较硫醇类结构稳定。
(4)类煤结构模型化合物热解过程中的分子内H转移
分子内H转移在类煤结构的含氧、含氮和含硫模型化合物的热解过程中普遍存在,并起着重要的作用。其作用可以总结为以下四点:I)分子内H转移为产物的形成提供了更合理的反应路径;II)通过分子内H转移机理能更合理地解释实验现象;III)反应经分子内H转移机理所需的活化能较小;IV)分子内H转移调节产物的分配。
(5)脱硫反应机理
对热解煤气中的有机含硫化合物CS_2的水解分别提出了经COS中间体的两步法反应机理和一步法反应机理,研究表明:CS_2水解转化成H_2S的过程是一步法和两步法竞争的过程。
对热解煤气中的H_2S和有机含硫物质转化生成的H_2S在Fe_2O_3、ZnO、CaO和CeO_2脱硫剂作用下的反应进行了研究,提出了一个详细的脱硫反应机理,其中脱硫剂表面的两类不同形式的自再生过程均有效地促进了脱硫反应的进行;分别对脱硫剂在脱除H_2S过程中所起的催化作用和作为反应物的作用进行了分析,从本质上了解了各脱硫剂的脱硫反应过程;认为增加脱硫剂既含金属又含氧的两性面的比率,是在微观水平上通过催化剂分子改性改进催化脱硫性能的方向。
The oxygen, nitrogen and sulfur in coal have great influence on coal ultilization. The content and form of oxygen in coal affect the properties of coal directly, and the NOx and SO2 released during coal pyrolysis has been an important environmental problem. More importantly, the pyrolysis gas with sulfur-containing compounds affects the subsequent processes, such as leading to the poisoning of catalysts, the corrosion of equipment, and so on. So how to transfer oxygen in coal to chemical products, and control the emission of these harmful gases effectively has been being a difficult problem to coal chemical industry. Recently, it is possible to study the migration of oxygen, nitrogen and sulfur during coal pyrolysis, and the conversion and removal of sulfur-containing compounds in pyrolysis gas from molecular structure and reaction mechanism with the rapid development of quantum chemistry.
The conception of coal-related model compounds was proposed and a series of reasonable oxygen-containing, nitrogen-containing and sulfur-containing model compounds were selected based on the information of pyrolysis pouducts of typical power coal. The pyrolysis mechanisms of these model compounds were studied in detail by using quantum chemistry method, and the migration and release rules of oxygen, nitrogen and sulfur in coal during pyrolysis were summarized. The conversion mechanism of organic sulfur-containing compounds in pyrolysis gas, and the desulfurization reaction mechanism of H2S under the effect of desulfurizer were studied.
The main results were listed following:
1. Anisole was selected as coal-related oxygen-containing model compounds with ether-oxygen functional group. There were two parallel consecutive paths to the formation of o-, p-cresoles via anisole pyrolysis isomerizaiton reaction. Three resonance configurations of phenoxy radical existed in the pyrolysis of anisole provided theoretical basis for the important intermediates o-, p-methyl-cyclohexadienone, which resulted in the formation of o-, p-cresoles via different intramolecular hydrogen migration paths.
Benzoic acid and benzaldehyde were selected as coal-related oxygen-containing model compounds with carboxyl and carbonyl functional groups, respectively. The release of CO_2, CO was corresponding to decarboxylation and decarbonylation in coal, activation energy of decarboxylation was lower than that of decarbonylation, which indicated that CO2 was easier to escape than CO. The intramolecular hydrogen migration mechanism was more feasible than radical mechanism via bond homolysis for decarboxylation of benzoic acid by kinetic analysis, which showed that decarboxylation process was not directly related to cross-linking reaction in coal.
2. Quinoline and isoquinoline were selected as coal-related nitrogen -containing model compounds with six-membered ring, and a rational reaction mechanism involving eight reaction paths and a common tautomeric intermediate was proposed to study the pyrolysis of them. The conformational tautomerism of 1-indene imine intermediate played an important role in the mechanism, which decided that both of the reactants had the same pyrolysis products and toal disappearance rate. The existence of tautomeric intermediate and its significant effect could only be found by quantum chemistry calculation.
3. Thiophene and benzenethiol were selected as coal-related sulfur -containing model compounds, and the reaction paths of releasing H_2S via thiophene and benzenethiol pyrolysis were determined. The migration of sulfur in benzenethiol resulting in the formation of H_2S、CS and thiophene was studied, respectively, and the lowest energy path was H of the thiol group migrated to the ipso C and S radical was eliminated by beta scission reaction, then the S radical combined with H radical formed during coal pyrolysis resulting in the formation of H_2S. Comparing with the pyrolysis of the two sulfur-containing model compounds, it could be got that a lower activation enery was needed during benzenethiol pyrolysis than thiophene, which showed that thiophenes were more stable than the thiol compounds.
4. The intramolecular hydrogen migration widely appeared in the pyrolysis paths of oxygen-containing, nitrogen-containing and sulfur-containing model compounds, and played an important role, which could be summarized as following: (I) offering more reasonable reaction paths for the formation of products; (II) interpreting experimental results more reasonable; (III) needing less activation energy than radical mechanism; (IV) adjusting the distribution of products.
5. The two-step and one-step reaction mechanisms with and without COS intermediate were proposed to study the hydrolysis mechanism of CS_2, respectively, it showed that the two mechanisms are competitive in the process of CS_2 converting into H_2S.
H_2S released by coal pyrolysis and converted by organic sulfur-containing compound hydrolysis must be removed, and Fe2O3, ZnO, CaO and CeO2 were selected to study the desulfurization reaction. A detailed desulfurization reaction mechanism was proposed, in which two types of self regeneration processes occurred on the desulfurizer surface accelerated the desulfurization reaction. The catalytic effect and the action of desulfurizer as reactant were analyzed respectively, and the desulfurization reaction process of every desulfurizer was understood in essence. It was proposed that increasing the ratio of amphoteric surface with both metal and oxygen of desulfurizer by modifying desulfurizer could improve desulfurization performance.
本文根据典型的动力煤热解产物的信息,选取和构建了一系列合适的类煤结构含氧、含氮和含硫的模型化合物,采用量子化学计算方法对这些模型化合物的热解机理进行了详细的研究,总结出煤中氧、氮和硫在热解过程中的迁移和释放规律。对热解煤气中的有机含硫化合物的转化机理和H_2S在脱硫剂作用下的反应机理进行了详细的研究。主要结论如下:
(1)类煤结构含氧模型化合物的热解机理
含醚氧键的类煤结构含氧模型化合物苯甲醚热解异构化生成邻甲基苯酚和对甲基苯酚的过程实际存在两条平行的连串反应路径;苯甲醚热解过程中的苯氧基自由基的三种共振结构,给出了甲基取代的环己二烯酮中间体的理论依据;甲基取代的环己二烯酮中间体经不同的分子内H转移路径而生成邻甲基苯酚和对甲基苯酚。
含羧基和羰基的类煤结构含氧模型化合物苯甲酸和苯甲醛的热解机理研究表明:煤中气体分子CO_2、CO的逸出与脱羧、脱羰基反应相对应,羧基的脱除反应活化能较小,即煤中CO_2的产生较CO早;相对于分子内化学键发生均裂的自由基反应机理,脱羧反应经由分子内H转移机理所需活化能较小,是煤低温热解时较易发生的过程,从而得出煤早期脱羧反应与煤的交联并无直接关系。
(2)类煤结构含氮模型化合物的热解机理
对于类煤结构含氮模型化合物喹啉和异喹啉的热解,提出了一个合理的包含了八条反应路径和一个共同的互变异构中间体的机理;中间体1-茚亚胺的两种互变异构结构在喹啉和异喹啉的热解过程中起到了一个中心作用,它决定了热解产物是相同的,并且热解的速率也是相同的;这种中间体的互变异构结构,只有通过量子化学计算才能发现它们的存在以及所起的重要作用。
(3)类煤结构含硫模型化合物的热解机理
确定了类煤结构含硫模型化合物噻吩和苯硫酚热解释放H_2S的反应路径;苯硫酚中的S在热解时迁移导致生成H_2S、CS和噻吩的研究表明:苯硫酚中的S最容易迁移导致H_2S的生成,且能量最有利的路径为硫醇官能团上的H转移到和硫相连的C上,然后S自由基离开并结合煤热解过程中的H自由基生成H_2S;比较噻吩和苯硫酚热解的动力学得出:苯硫酚热解所需要的活化能较小,这表明煤中的噻吩类结构较硫醇类结构稳定。
(4)类煤结构模型化合物热解过程中的分子内H转移
分子内H转移在类煤结构的含氧、含氮和含硫模型化合物的热解过程中普遍存在,并起着重要的作用。其作用可以总结为以下四点:I)分子内H转移为产物的形成提供了更合理的反应路径;II)通过分子内H转移机理能更合理地解释实验现象;III)反应经分子内H转移机理所需的活化能较小;IV)分子内H转移调节产物的分配。
(5)脱硫反应机理
对热解煤气中的有机含硫化合物CS_2的水解分别提出了经COS中间体的两步法反应机理和一步法反应机理,研究表明:CS_2水解转化成H_2S的过程是一步法和两步法竞争的过程。
对热解煤气中的H_2S和有机含硫物质转化生成的H_2S在Fe_2O_3、ZnO、CaO和CeO_2脱硫剂作用下的反应进行了研究,提出了一个详细的脱硫反应机理,其中脱硫剂表面的两类不同形式的自再生过程均有效地促进了脱硫反应的进行;分别对脱硫剂在脱除H_2S过程中所起的催化作用和作为反应物的作用进行了分析,从本质上了解了各脱硫剂的脱硫反应过程;认为增加脱硫剂既含金属又含氧的两性面的比率,是在微观水平上通过催化剂分子改性改进催化脱硫性能的方向。
The oxygen, nitrogen and sulfur in coal have great influence on coal ultilization. The content and form of oxygen in coal affect the properties of coal directly, and the NOx and SO2 released during coal pyrolysis has been an important environmental problem. More importantly, the pyrolysis gas with sulfur-containing compounds affects the subsequent processes, such as leading to the poisoning of catalysts, the corrosion of equipment, and so on. So how to transfer oxygen in coal to chemical products, and control the emission of these harmful gases effectively has been being a difficult problem to coal chemical industry. Recently, it is possible to study the migration of oxygen, nitrogen and sulfur during coal pyrolysis, and the conversion and removal of sulfur-containing compounds in pyrolysis gas from molecular structure and reaction mechanism with the rapid development of quantum chemistry.
The conception of coal-related model compounds was proposed and a series of reasonable oxygen-containing, nitrogen-containing and sulfur-containing model compounds were selected based on the information of pyrolysis pouducts of typical power coal. The pyrolysis mechanisms of these model compounds were studied in detail by using quantum chemistry method, and the migration and release rules of oxygen, nitrogen and sulfur in coal during pyrolysis were summarized. The conversion mechanism of organic sulfur-containing compounds in pyrolysis gas, and the desulfurization reaction mechanism of H2S under the effect of desulfurizer were studied.
The main results were listed following:
1. Anisole was selected as coal-related oxygen-containing model compounds with ether-oxygen functional group. There were two parallel consecutive paths to the formation of o-, p-cresoles via anisole pyrolysis isomerizaiton reaction. Three resonance configurations of phenoxy radical existed in the pyrolysis of anisole provided theoretical basis for the important intermediates o-, p-methyl-cyclohexadienone, which resulted in the formation of o-, p-cresoles via different intramolecular hydrogen migration paths.
Benzoic acid and benzaldehyde were selected as coal-related oxygen-containing model compounds with carboxyl and carbonyl functional groups, respectively. The release of CO_2, CO was corresponding to decarboxylation and decarbonylation in coal, activation energy of decarboxylation was lower than that of decarbonylation, which indicated that CO2 was easier to escape than CO. The intramolecular hydrogen migration mechanism was more feasible than radical mechanism via bond homolysis for decarboxylation of benzoic acid by kinetic analysis, which showed that decarboxylation process was not directly related to cross-linking reaction in coal.
2. Quinoline and isoquinoline were selected as coal-related nitrogen -containing model compounds with six-membered ring, and a rational reaction mechanism involving eight reaction paths and a common tautomeric intermediate was proposed to study the pyrolysis of them. The conformational tautomerism of 1-indene imine intermediate played an important role in the mechanism, which decided that both of the reactants had the same pyrolysis products and toal disappearance rate. The existence of tautomeric intermediate and its significant effect could only be found by quantum chemistry calculation.
3. Thiophene and benzenethiol were selected as coal-related sulfur -containing model compounds, and the reaction paths of releasing H_2S via thiophene and benzenethiol pyrolysis were determined. The migration of sulfur in benzenethiol resulting in the formation of H_2S、CS and thiophene was studied, respectively, and the lowest energy path was H of the thiol group migrated to the ipso C and S radical was eliminated by beta scission reaction, then the S radical combined with H radical formed during coal pyrolysis resulting in the formation of H_2S. Comparing with the pyrolysis of the two sulfur-containing model compounds, it could be got that a lower activation enery was needed during benzenethiol pyrolysis than thiophene, which showed that thiophenes were more stable than the thiol compounds.
4. The intramolecular hydrogen migration widely appeared in the pyrolysis paths of oxygen-containing, nitrogen-containing and sulfur-containing model compounds, and played an important role, which could be summarized as following: (I) offering more reasonable reaction paths for the formation of products; (II) interpreting experimental results more reasonable; (III) needing less activation energy than radical mechanism; (IV) adjusting the distribution of products.
5. The two-step and one-step reaction mechanisms with and without COS intermediate were proposed to study the hydrolysis mechanism of CS_2, respectively, it showed that the two mechanisms are competitive in the process of CS_2 converting into H_2S.
H_2S released by coal pyrolysis and converted by organic sulfur-containing compound hydrolysis must be removed, and Fe2O3, ZnO, CaO and CeO2 were selected to study the desulfurization reaction. A detailed desulfurization reaction mechanism was proposed, in which two types of self regeneration processes occurred on the desulfurizer surface accelerated the desulfurization reaction. The catalytic effect and the action of desulfurizer as reactant were analyzed respectively, and the desulfurization reaction process of every desulfurizer was understood in essence. It was proposed that increasing the ratio of amphoteric surface with both metal and oxygen of desulfurizer by modifying desulfurizer could improve desulfurization performance.
引文
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