A theoretical study on metal atom-modified BC3 sheets for effects of gas molecule adsorptions

Based on the first-principle calculations, the chemical reactivity of transition metal (Fe, Co, Ni, and Cu) dopants within BC 3 sheets toward toxic gas molecules (CO, NO, NO 2 , SO 2 , and HCN) is comparably investigated. First, the adsorbed gases on metal-modified BC 3 sheets exhibit the different...

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Bibliographic Details
Published in:Applied physics. A, Materials science & processing Materials science & processing, 2018-06, Vol.124 (6), p.1-13, Article 434
Main Authors: Tang, Yanan, Cui, Xiao, Chen, Weiguang, Zhu, Dalei, Chai, Huaduo, Dai, Xianqi
Format: Article
Language:English
Subjects:
Adsorption
Applied physics
Characterization and Evaluation of Materials
Cobalt
Condensed Matter Physics
Copper
Electronic structure
Gases
Iron
Machines
Magnetic moments
Magnetic properties
Magnetism
Manufacturing
Materials science
Metal sheets
Molecular chains
Molecular structure
Nanotechnology
Nickel
Nitrogen dioxide
Optical and Electronic Materials
Physics
Physics and Astronomy
Processes
Substrates
Surfaces and Interfaces
System effectiveness
Thin Films
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Summary:Based on the first-principle calculations, the chemical reactivity of transition metal (Fe, Co, Ni, and Cu) dopants within BC 3 sheets toward toxic gas molecules (CO, NO, NO 2 , SO 2 , and HCN) is comparably investigated. First, the adsorbed gases on metal-modified BC 3 sheets exhibit the different stability. Compared with other gases, the metal-modified BC 3 substrates exhibit the stronger affinity toward the NO and NO 2 molecules (> 1.0 eV), while the adsorbed HCN has the smallest adsorption energy, illustrating that the NO and NO 2 as specific toxic gas molecule can be easily detected. Second, the adsorbed gas molecules can effectively regulate the electronic structure and magnetic property of BC 3 systems. Fox example, the strong adsorption of NO and NO 2 on Fe-modified BC 3 systems exhibits non-magnetic property, yet these gases on Co modified BC 3 systems exhibit the magnetic character. In addition, the adsorbed NO and SO 2 can induce and turn the degree of magnetic moments of Ni- and Cu-modified BC 3 systems. Therefore, the different kinds of adsorbed gases on metal-modified BC 3 sheets can be distinguished through investigating the changed magnetic moments of system, which would provide important information for designing the functional BC 3 -based materials.
ISSN:0947-8396
1432-0630
DOI:10.1007/s00339-018-1855-3