A periodic DFT study on adsorption of small molecules (CH4, CO, H2O, H2S, NH3) on the WO3 (001) surface-supported Au

Lin, Long; Huang, Jingtao; Yu, Weiyang; He, Chaozheng; Tao, Hualong; Xu, Yonghao; Zhu, Linghao; Wang, Pengtao; Zhang, Zhanying

doi:10.1088/1572-9494/ab690d

Cited by 17 publications

(3 citation statements)

References 79 publications

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“…And the adsorption parameters of ammonia on several kinds of adsorbents are shown in Table . The adsorption energies and electronic properties of ammonia adsorbing on the Al- and Ga-BN are significantly higher compared to those reported − for it adsorbing on pristine graphene, and it is also comparable to the reported adsorption energy of ammonia on Ni-doped graphyne …”

Section: Results and Discussionmentioning

confidence: 99%

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

et al. 2022

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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, adsorption distance, charge transfer, density of states, and HOMO/LUMO, the results indicated that the adsorption effect of Al-and Ga-doped BN monolayers to dimethylamine and ammonia is probably good, and these nanomaterials have the potential to be applied for nephropathy monitoring and clinical diagnosis.

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Section: Results and Discussionmentioning

confidence: 99%

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

et al. 2022

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“…In particular, due to its ultra-thin thickness, atomic thin 2D nanomaterials have high surface volume ratio and large related charge transfer between gas molecules and substrates [23], which makes them effective adsorbents for gas molecules indispensable for sensing, catalysis, energy conversion and storage technologies [24][25][26]. Many people try to use metal oxide semiconductor as the sensitive functional material of gas sensor, such as WO 3 [27], ZnO [28], NiO [29], Tl 2 O [30] and CuO [31]. Vanadium dioxide (VO 2 ) has recently attracted considerable attention due to its unique properties which distinguish it from other traditional metal oxide semiconductor materials, namely semiconductor to metal transition (SMT) around 68 • C [32].…”

Section: Introductionmentioning

confidence: 99%

“…At present, SnO 2 [40], WO 3 [27], In 2 O 3 [41,42], TiO 2 [43] and other nano-morphology metal oxide semiconductors have been widely studied for detecting target gases due to their low cost, high sensor response and good stability. As a candidate material for gas sensor, VO 2 has attracted wide attention in the experiment [44][45][46][47].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of gas molecules of CH₄, CO and H₂O on the vanadium dioxide monolayer: computational method and model

Lin

Chen

Huang

et al. 2020

J. Phys.: Condens. Matter

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Inspired by the recent use of two-dimensional nanomaterials as gas sensors, we used density functional theory calculations to study the adsorption of gas molecules (CH4, CO and H2O) on sandwich vanadium dioxide tablets. The results showed that of all these gases, only the CH4 gas molecule was the electron acceptor with significant charge transfer on the VO2 sheet. The adsorption energies of CH4, CO and H2O are −229.5 meV, −239.1 meV and −388.3 meV, respectively. We have also compared the adsorption energy of three different gas molecules on the VO2 surface, our calculation results show that when the three kinds of gases are adsorbed on the VO2 surface, the order of the surface adsorption energy is H2O > CO > CH4. It is also found that after adsorption of CH4, CO and H2O molecules, the electronic properties of VO2 sheet changed obviously. However, due to the strong adsorption of H2O molecule on VO2 sheet, it is difficult to desorption, which hinders its application in gas molecular sensors. The optical properties of VO2 sheet are further calculated. The absorption of CH4, CO and H2O molecules is introduced to red-shift the dielectric function of the thin film, which indicates that the optical properties of the thin film have changed significantly. According to the change of optical properties of VO2 sheet before and after molecular adsorption, VO2 can be used as a highly selective optical gas sensor for CH4, CO and H2O detection. These results provide a new approach for the potential application of VO2 based optical gas sensors.

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A DFT Study of Adsorption of Keto Alcohol Oil on a WO₃ (001) Surface Modified with Silver Clusters of Specific Size

Rong,

Li,

Wang

et al. 2024

ChemistrySelect

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The essential raw materials, cyclohexanol and cyclohexanone, are derived from the selective catalytic oxidation of cyclohexane. Due to their closely matched boiling points, the efficient separation among the components remains a significant challenge in industrial catalysis. In this work, we employed DFT calculations to explore the adsorption behavior of CyH, CyOH, and Cy═O, on both clean and Ag‐modified ɦ‐WO3 (001) surfaces. The calculation results reveal that Ag4 exhibits the highest stability on the ɦ‐WO3 (001) surface. The organic species adsorbed onto the Agn‐WO3 surfaces through distinct host‐guest interactions: CyH via CH···Ag, CyOH, and Cy═O via HO···Ag and C═O···Ag, respectively. The optimal separation efficacy of CyOH and Cy═O on the Ag2‐WO3 surface results in CyOH as the preferred product, while on the Ag4‐WO3 surface, Cy═O serves as the ultimate outcome. Our theoretical calculations provided in this study offer a valuable theoretical foundation for the separation of the KA oil mixture.

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A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

Cited by 17 publications

References 79 publications

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

Adsorption of gas molecules of CH₄, CO and H₂O on the vanadium dioxide monolayer: computational method and model

A DFT Study of Adsorption of Keto Alcohol Oil on a WO₃ (001) Surface Modified with Silver Clusters of Specific Size

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A periodic DFT study on adsorption of small molecules (CH4, CO, H2O, H2S, NH3) on the WO3 (001) surface-supported Au

Cited by 17 publications

References 79 publications

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

Adsorption of gas molecules of CH4, CO and H2O on the vanadium dioxide monolayer: computational method and model

A DFT Study of Adsorption of Keto Alcohol Oil on a WO3 (001) Surface Modified with Silver Clusters of Specific Size

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Resources

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A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

Adsorption of gas molecules of CH₄, CO and H₂O on the vanadium dioxide monolayer: computational method and model

A DFT Study of Adsorption of Keto Alcohol Oil on a WO₃ (001) Surface Modified with Silver Clusters of Specific Size