| (H2O)n (n=1-3)和H2SO4作用下H2CO3气相分解反应机理的理论研究 |
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| 引用本文： | 常亚茹,张为超.(H2O)n (n=1-3)和H2SO4作用下H2CO3气相分解反应机理的理论研究[J].原子与分子物理学报,2017,34(6):396-402. |
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| 作者姓名： | 常亚茹 张为超 |
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| 作者单位： | 江苏师范大学化学化工学院,江苏师范大学化学化工学院 |
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| 摘 要： | 本文利用CCSD(T)/6-311++(3df,3pd)//B3LYP-D3/6-311++G(3df,3pd)+ 0.9686×ZPE理论方法对(H2O)n (n=1-3)和H2SO4存在与不存在的情况下，H2CO3气相分解反应机理进行了理论研究。计算结果表明(H2O)n (n=1-3)和H2SO4都能使H2CO3气相分解反应的能垒显著地降低，其催化能力按由强到弱的顺序是H2SO4>(H2O)2>(H2O)3>H2O。
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| 关 键 词： | 碳酸 气相分解 催化剂 密度泛函理论 耦合簇理论 |
| 收稿时间： | 2016/3/26 0:00:00 |
| 修稿时间： | 2016/4/12 0:00:00 |
Theoretical investigation on the gas-phase decomposition mechanisms of H2CO3 in the presence of (H2O)n (n=1-3) and H2SO4 |
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| Chang Ya-Ru and Zhang Wei-Chao.Theoretical investigation on the gas-phase decomposition mechanisms of H2CO3 in the presence of (H2O)n (n=1-3) and H2SO4[J].Journal of Atomic and Molecular Physics,2017,34(6):396-402. |
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| Authors: | Chang Ya-Ru and Zhang Wei-Chao |
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| Institution: | School of Chemistry & Chemical Engineering, Jiangsu Normal University,College of Chemistry and Chemical Engineering, Jiangsu Normal University |
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| Abstract: | In this paper, the gas-phase decomposition mechanisms of H2CO3 with and without (H2O)n (n=1-3) and H2SO4 have been theoretically studied using CCSD(T)/6-311++(3df,3pd)//B3LYP-D3/6-311++G(3df,3pd)+0.9686×ZPE levels of theory. The calculation results show that (H2O)n (n=1-3) and H2SO4 can significantly reduce the energy barrier for the gas-phase decomposition reaction of H2CO3. The order (from strong to weak) of the catalytic ability is H2SO4>(H2O)2>(H2O)3>H2O. |
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| Keywords: | Carbonic acid Gas-phase decomposition Catalyst Density functional theory CCSD(T) |
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