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| H2O在Fe3O4 (111)表面吸附的结构及热力学研究 | |
| 引用本文： | 杨涛,温晓东,曹东波,李永旺,王建国,霍春芳. H2O在Fe3O4 (111)表面吸附的结构及热力学研究[J]. 燃料化学学报, 2009, 37(4): 506-512 |
| 作者姓名： | 杨涛 温晓东 曹东波 李永旺 王建国 霍春芳 |
| 作者单位： | State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China |
| 基金项目： | National Natural Science Foundation of China(20473111,20590361);;the National Outstanding Young Scientists Foundation of China(20625620) |
| 摘 要： | 使用密度泛函理论（GGA/PBE）对H2O在Fetet1-和Feoct2-终结Fe3O4 (111)表面的吸附行为进行了研究。对于Fetet1-终结表面，在1/5 ML覆盖度下，带有氢键的H2O分子以及异裂解离的结构具有最高的稳定性，而类似水合氢离子的OH3+-OH结构出现在2/5 ML覆盖度下，其次为带有氢键的水的聚合体。这些结果与实验中观测到的现象一致。对于Feoct2-终结表面，在1/6 ML覆盖度下，分子态H2O的吸附是有利的，而在1/3 ML覆盖度下多种吸附形式共存。H2O吸附在Fetet1-终结表面比吸附在Feoct2-终结表面热力学上更有利。此外，通过计算局域态密度（LDOS）对吸附机理进行了分析。 |
| 关 键 词： | Fe3O4 (111) H2O 吸附 密度泛函理论 |
| 收稿时间： | 2008-11-24 |
| 修稿时间： | 2009-01-05 |
Structures and energetics of H_2O adsorption on the Fe_3O_4(111) surface |
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| YANG Tao,WEN Xiao-dong,CAO Dong-bo,LI Yong-wang,WANG Jian-guo,HUO Chun-fang. Structures and energetics of H_2O adsorption on the Fe_3O_4(111) surface[J]. Journal of Fuel Chemistry and Technology, 2009, 37(4): 506-512 | |
| Authors: | YANG Tao WEN Xiao-dong CAO Dong-bo LI Yong-wang WANG Jian-guo HUO Chun-fang |
| Affiliation: | State Key Laboratory of Coal Conversion;Institute of Coal Chemistry;Chinese Academy of Sciences;Taiyuan 030001;China |
| Abstract: | Water adsorption on the Fetet1-terminated and Feoct2-terminated surfaces of Fe3O4(111) has been calculated at the level of density functional theory(GGA/PBE).On the Fetet1-terminated surface at 1/5 monolayer(ML),the molecular adsorption mode with a hydrogen bond and the heterolytically dissociative mode show the highest stability,whereas the hydronium-ion-like structure OH3+-OH becomes possible at 2/5 ML,followed by the hydrogen-bonded water aggregate.These results agree well with the available experimental... |
| Keywords: | Fe3O4(111) H2O Fe3O4 (111) H2O adsorption DFT |
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