2022
DOI: 10.1021/acsomega.2c04963
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Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

Abstract: Endogenous volatile organic compounds (VOCs) can reflect human health status and be used for clinical diagnosis and health monitoring. Dimethylamine and ammonia are the signature VOC gases of nephropathy. In order to find a potential gas sensitivity material for the detection of both signature VOC gases of nephropathy, this paper investigated the adsorption properties of dimethylamine and ammonia on Al-and Ga-doped BN monolayers based on density functional theory. Through analyzing the adsorption energy, adsor… Show more

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Cited by 2 publications
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“…In the case of platinum-substituted TiO 2 , the adsorption energy of MA was −2.53 eV, which is much stronger than that on Nb 2 C­(OH) 2 (−1.08 eV). DMA adsorption with Al/BN and Ga/BN monolayers was −2.11 and −1.97 eV, respectively, which is stronger than that on DMA/V 2 CO 2 and Nb 2 C­(OH) 2 , −1.07 and −1.15 eV, respectively. For TMA/borophene nanotube, the reported adsorption energy of −0.78 eV is weaker than that of TMA adsorbed on V 2 CO 2 , V 2 CF 2 , Nb 2 CO 2 , and Nb 2 C­(OH) 2 .…”
Section: Resultsmentioning
confidence: 81%
“…In the case of platinum-substituted TiO 2 , the adsorption energy of MA was −2.53 eV, which is much stronger than that on Nb 2 C­(OH) 2 (−1.08 eV). DMA adsorption with Al/BN and Ga/BN monolayers was −2.11 and −1.97 eV, respectively, which is stronger than that on DMA/V 2 CO 2 and Nb 2 C­(OH) 2 , −1.07 and −1.15 eV, respectively. For TMA/borophene nanotube, the reported adsorption energy of −0.78 eV is weaker than that of TMA adsorbed on V 2 CO 2 , V 2 CF 2 , Nb 2 CO 2 , and Nb 2 C­(OH) 2 .…”
Section: Resultsmentioning
confidence: 81%