AI Article Synopsis
- This study explores the use of borophene as a material for gas-sensing devices, focusing on its ability to detect minor pollutant gases through density functional theory (DFT).
- The research compares the sensing performance of three types of borophenes (two Pmmn borophenes and χ-borophene) with five harmful gases (CO, NH, SO, HS, and NO), analyzing their adsorption mechanisms and energy.
- Results show that χ-borophene demonstrates selective interactions with harmful gases via both physisorption and chemisorption, suggesting its potential for sensitive gas detection and removal applications.
Article Abstract
The potential application of borophene as a sensing material for gas-sensing devices is investigated in this work. We utilize density functional theory (DFT) to systematically study the adsorption mechanism and sensing performance of χ-borophene to search for high-sensitivity sensors for minor pollutant gases. We compare the results to those for two Pmmn borophenes. The first-principles calculations are used to analyze the sensing performance of the three different borophenes (2 Pmmn borophene, 8 Pmmn borophene, and χ-borophene) on five leading harmful gases (CO, NH, SO, HS, and NO). The adsorption configuration, adsorption energy, and electronic properties of χ-borophene are investigated. Our results indicate that the mechanism of adsorption on χ-borophene is chemisorption for NO and physisorption for SO and HS. The mode of adsorption of CO and NH on χ-borophene can be both physisorption and chemisorption, depending on the initially selected sites. Analyses of the charge transfer and density of states show that χ-borophene is selective toward the adsorption of harmful gases and that N and O atoms form covalent bonds when chemisorbed on the surface of χ-borophene. An interesting phenomenon is that when 8 Pmmn borophene adsorbs SO, the gas molecules are dismembered and strongly adsorb on the surface of 8 Pmmn borophene, which provides a way of generating O while adsorbing harmful substances. Overall, the results of this work demonstrate the potential applications of borophene as a sensing material for harmful gas sensing or removal.
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|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10385233 | PMC |
| http://dx.doi.org/10.3390/nano13142117 | DOI Listing |
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