Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface

doi:10.1088/1674-1056/26/7/079101

中国物理B ›› 2017, Vol. 26 ›› Issue (7): 79101-079101.doi: 10.1088/1674-1056/26/7/079101

• GEOPHYSICS, ASTRONOMY, AND ASTROPHYSICS • 上一篇

Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface

Jian Zhao(赵健), Man-Chao He(何满潮), Xiang-Xing Hu(胡祥星), Wei Gao(高炜)

State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083, China

收稿日期:2017-01-06 修回日期:2017-03-22 出版日期:2017-07-05 发布日期:2017-07-05
通讯作者: Jian Zhao E-mail:zhaojian0209@aliyun.com
基金资助:
Project supported by the Young Elite Scientist Sponsorship Program by CAST and the National Natural Science Foundation of China (Grant No.51574296).

Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface

Jian Zhao(赵健), Man-Chao He(何满潮), Xiang-Xing Hu(胡祥星), Wei Gao(高炜)

State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083, China

Received:2017-01-06 Revised:2017-03-22 Online:2017-07-05 Published:2017-07-05
Contact: Jian Zhao E-mail:zhaojian0209@aliyun.com
Supported by:
Project supported by the Young Elite Scientist Sponsorship Program by CAST and the National Natural Science Foundation of China (Grant No.51574296).

摘要/Abstract

摘要： Carbon monoxide (CO) is a gaseous pollutant with adverse effects on human health and the environment. Kaolinite is a natural mineral resource that can be used for different applications, including that it can also be used for retention of pollutant gases. The adsorption behavior of carbon monoxide molecules on the (001) surface of kaolinite was studied systematically by using density-functional theory and supercell models for a range coverage from 0.11 to 1.0 monolayers (ML). The CO adsorbed on the three-fold hollow, two-fold bridge, and one-fold top sites of the kaolinite(001) was tilted with respect to the surface. The strongest adsorbed site of carbon monoxide on the kaolinite (001) surface is the hollow site followed by the bridge and top site. The adsorption energy of CO decreased when increasing the coverage, thus indicating the lower stability of surface adsorption due to the repulsion of neighboring CO molecules. In addition to the adsorption structures and energetics, the lattice relaxation, the electronic density of states, and the different charge distribution have been investigated for different surface coverages.

关键词: kaolinite, adsorption, carbon monoxide, density functional theory

Abstract: Carbon monoxide (CO) is a gaseous pollutant with adverse effects on human health and the environment. Kaolinite is a natural mineral resource that can be used for different applications, including that it can also be used for retention of pollutant gases. The adsorption behavior of carbon monoxide molecules on the (001) surface of kaolinite was studied systematically by using density-functional theory and supercell models for a range coverage from 0.11 to 1.0 monolayers (ML). The CO adsorbed on the three-fold hollow, two-fold bridge, and one-fold top sites of the kaolinite(001) was tilted with respect to the surface. The strongest adsorbed site of carbon monoxide on the kaolinite (001) surface is the hollow site followed by the bridge and top site. The adsorption energy of CO decreased when increasing the coverage, thus indicating the lower stability of surface adsorption due to the repulsion of neighboring CO molecules. In addition to the adsorption structures and energetics, the lattice relaxation, the electronic density of states, and the different charge distribution have been investigated for different surface coverages.

Key words: kaolinite, adsorption, carbon monoxide, density functional theory

中图分类号: (Physical properties of rocks and minerals)

91.60.-x

68.43.Bc (Ab initio calculations of adsorbate structure and reactions) 71.15.Nc (Total energy and cohesive energy calculations)

赵健, 何满潮, 胡祥星, 高炜. Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface[J]. 中国物理B, 2017, 26(7): 79101-079101.

Jian Zhao(赵健), Man-Chao He(何满潮), Xiang-Xing Hu(胡祥星), Wei Gao(高炜). Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface[J]. Chin. Phys. B, 2017, 26(7): 79101-079101.

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Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface

Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface

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