Journal article
Enhanced gas molecules adsorption on ?-graphyne doped with Fe atom: A first- principles study
Applied surface science, v 601
01 Nov 2022
Abstract
The adsorption behaviors of gas molecules O2, CO, NO, NO2 and SO2 on the surface of gamma-graphyne doped with Fe atom were explored in detailed by first principles calculations. It is found that dopant Fe atoms could be embedded stability into the gamma-graphyne plane with the lower binding energy, the modified surface could significantly enhance the adsorption capacity for free gas molecules. Gas molecules are anchored firmly at the surfaces through the formation of chemical bonds with Fe dopant atoms, the typical chemisorption behaviors can be confirmed by the analysis of electronic properties. The O-O bond is elongated to 1.412 angstrom because of the chemical interaction between adsorbed O2 and dopant surface, the production of activated oxygen radicals maybe used for elimination of toxic gases. The sensing mechanism of GY-Fe was discussed by desorption properties of gas and band structure analysis, we obtained the recovery time about 7.89 s for SO2 at 398 K. Therefore, this study, maybe provide some helpful informations for the design of graphyne-based gas sensors and catalysts.
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Details
- Title
- Enhanced gas molecules adsorption on ?-graphyne doped with Fe atom: A first- principles study
- Creators
- W. T. Yang - Zhongyuan University of TechnologyB. Zhao - Zhongyuan Univ Technol, Sch Sci, Zhengzhou 450007, Peoples R ChinaC. Y. Li - North China Univ Water Resources & Elect Power, Coll Elect Power, Zhengzhou 450045, Peoples R ChinaP. Guo - Zhongyuan Univ Technol, Sch Sci, Zhengzhou 450007, Peoples R ChinaM. Li - Zhongyuan Univ Technol, Sch Sci, Zhengzhou 450007, Peoples R ChinaX. H. Ge - Zhongyuan Univ Technol, Sch Sci, Zhengzhou 450007, Peoples R ChinaM. Zhang - Zhongyuan Univ Technol, Sch Sci, Zhengzhou 450007, Peoples R ChinaX. Y. Guan - Zhongyuan Univ Technol, Sch Mat & Chem Engn, Zhengzhou 450007, Peoples R ChinaJ. J. Wang - Zhongyuan Univ Technol, Sch Sci, Zhengzhou 450007, Peoples R China
- Publication Details
- Applied surface science, v 601
- Publisher
- Elsevier
- Number of pages
- 10
- Grant note
- 20A140031 / Foundation of He?nan Educational Committee 212102210490 / key scien- tific and technological project of Henan Province 11805295; 51805557 / National Natural Science Foundation of China (NSFC) 2018XQG17 / Zhongyuan University of Technology
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000848109300003
- Scopus ID
- 2-s2.0-85134148580
- Other Identifier
- 991019196788704721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Coatings & Films
- Physics, Applied
- Physics, Condensed Matter