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| 论文编号: |
122214O120120259 |
| 第一作者所在部门: |
908组 |
| 中文论文题目: |
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| 英文论文题目: |
Energies and Spin States of FeS0/–，FeS20/–，Fe2S20/–，Fe3S40/–和 Fe4S40/–
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| 论文题目英文: |
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| 作者: |
李燕妮
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| 论文出处: |
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| 刊物名称: |
第十六届全国催化学术会议论文集
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| 年: |
2012
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| 卷: |
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| 期: |
1 |
| 页: |
1725-1725 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
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| 摘要: |
Iron sulfides (FeSx) play essential roles in many fields of sciences especially in the coal to liquid (CTL)
industry.With the help of iron sulfide catalyst, the yield of oil has been nearly doubled compared with
the noncatalyzed case.However, the mechanisms of the catalysis reactions are still unclear. Theoretical
calculations by using iron-sulfide cluster model provide an effective and reasonable way to simulate the
CLT catalysis reactions. But the previous theoretical calculations of iron-sulfide clusters are
controversial and there is no systematic study on the selection of a reasonable calculation method.
3,4
In this study, the structures and the ground states of the FeS0/–
, FeS2
0/–
, Fe2S2
0/–
, Fe3S4
0/–
and Fe4S4
0/–
clusters
have been computed systematically with nine density functional theory (DFT) methods combined with seven
basis sets. The computed adiabatic electronic affinities (AEA) have been compared with the available
experimental data. Most reasonable agreements between theory and experiments have been found for both
B3LYP and B3PW91 functional along with the 6-311+G* and QZVP basis sets. Detailed comparisons between
the available experimental and computed AEA values at B3LYP/6-311+G* level identify the electronic ground
state of
5
Δ for FeS;
4
Δ for FeS–
;
5
B2 for FeS2;
6
A1 for FeS2
–
;
1
A1 for Fe2S2;
8
A' for Fe2S2
–
;
5
A'' for Fe3S4;
6
A'' for
Fe3S4
–
;
1
A1 for Fe4S4, and
1
A2 for Fe4S4
–
. In addition, Fe2S2, Fe3S4, Fe3S4
–
, Fe4S4, and Fe4S4–are found to be antiferromagnetic at B3LYP/6-311+G* level. |
| 英文摘要: |
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| 外单位作者单位: |
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| 备注: |
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