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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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SAPO-34分子筛中多甲基苯分子与卤代甲烷偕甲基化反应的密度泛函理论研究
DOI: 10.1016/S1872-2067(15)60842-7, PP. 1017-1022
Keywords: 偕甲基化反应,氯甲烷,溴甲烷,SAPO-34分子筛,周期性密度泛函理论
Abstract:
？利用周期性密度泛函理论研究了SAPO-34分子筛催化转化卤代甲烷制取低碳烯烃反应的碳池主要成分多甲基苯分子的偕甲基化反应.氯甲烷和溴甲烷分子在SAPO-34分子筛内的吸附能分别是-18和-22kJ/mol,由于氯和溴原子相似的电负性,氯甲烷和溴甲烷分子的吸附能并未被精确区分.以氯甲烷和溴甲烷为甲基化试剂,得到了几种多甲基苯分子的偕甲基化反应能及能垒,结果表明,六甲基苯分子(HMB)的偕甲基化反应为放热反应,而其余甲基苯分子的偕甲基化反应为吸热反应.对于上述两种甲基化试剂,体积最大的HMB均表现出最低的偕甲基化反应能垒,这可能是由于分子筛骨架与多甲基苯分子之间的静电相互作用增强了HMB的反应活性所致.
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