Structures and energetics of CO_2 adsorption on the Fe_3O_4 (111) surface
Structures and energetics of CO_2 adsorption on the Fe_3O_4 (111) surface
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Fe_3O_4(111)表面CO_2吸附的结构和能量学
DOI：
10.1016/s1872-5813(18)30044-6
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Shen Baojian
中科院分区：
文献类型：
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作者：
Yang Tao;Liu Jinjia;Wang Y;an;Wen Xiaodong;Shen Baojian
采用密度泛函理论计算研究了Fe_3O_4 (111) Fe_(tet1)-和Fe_(oct2)-封端表面的CO_2吸附行为。结果表明,在Fe_(tet1)封端的表面上,1/5单层(ML)处有利于线性CO_2,而弯曲的CO_2与O表面键合,即碳酸盐结构，在更高的覆盖率下成为可能。在Fe_(oct2)-端接表面上，有利于弯曲的CO_2；碳酸盐和羧酸盐结构均在 1/6 和 1/3 ML 处形成。同时,Fe_(tet1)封端的Fe_3O_4(111)表面覆盖效果较弱,而Fe_(oct2)封端的Fe_3O_4(111)表面覆盖效果较强; Fe_(oct2)封端表面在热力学上比Fetet1封端表面更有利于CO_2吸附。
Density functional theory calculations were used to investigate CO_2 adsorption behaviors on Fe_(tet1)- and Fe_(oct2)-terminated surface of Fe_3O_4 (111). The results indicated that on the Fe_(tet1)-terminated surface,the linear CO_2 is favored at 1/5 monolayer (ML),whereas the bent CO_2 bonded to surface O,i.e. carbonate structure,becomes possible at higher coverage. On the Fe_(oct2)- terminated surface,the bent CO_2 is favored; both carbonate and carboxylate structure are formed at both 1/6 and 1/3 ML. Meanwhile,the Fe_(tet1)-terminated Fe_3O_4 (111) surface has weak coverage effects,whereas the Fe_(oct2)-terminated Fe_3O_4 (111) surface has strong coverage effects; the Fe_(oct2)-terminated surface is thermodynamically more favorable than the Fetet1-terminated surface for CO_2 adsorption.