CO Adsorption on Metal-Decorated Phosphorene
| Autor: | Hong Yu, Hai Yun Shen, Shuang Ying Lei, Neng Wan, Xiao Long Sun, Zhi Yuan Yu |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
General Chemical Engineering Binding energy 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Article 0104 chemical sciences lcsh:Chemistry Metal Phosphorene chemistry.chemical_compound Adsorption lcsh:QD1-999 chemistry visual_art visual_art.visual_art_medium First principle Physical chemistry 0210 nano-technology Cohesive energy |
| Zdroj: | ACS Omega ACS Omega, Vol 3, Iss 4, Pp 3957-3965 (2018) |
| ISSN: | 2470-1343 |
| DOI: | 10.1021/acsomega.8b00133 |
| Popis: | Using first principle calculations, we have investigated the adsorption of CO gas on various metal-decorated phosphorene. Almost all of the metals were considered to decorate phosphorene. By comparing binding energy (Eb) and cohesive energy (Ec), only 10 metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Pd, and La) can stably decorate phosphorene and avoid clustering. CO adsorptions on these metal-decorated systems were calculated, and the mechanism of interaction between CO and metal atoms was analyzed in detail. Ea shows a significant improvement after metal decoration, excerpt for Rb and Cs. The results imply that Li-, Na-, K-, Ca-, Sr-, Ba-, and La-decorated phosphorene could be used as CO elimination or reversible CO storage. |
| Databáze: | OpenAIRE |
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