Acetone Adsorption to Co3O4?111?Surface: A Density Functional Theory (DFT) Study
Keywords:Acetone, Carbonyl functional group, Co3O4(111) surface, DFT methods, Sensing mechanism
Acetone, as one of VOCs, is not only polluting to the environment, but also harmful to humans. Therefore, detecting acetone is an important topic in the field of gas sensing. The carbonyl functional group determines the chemical properties of acetone. Aldehydes also contain carbonyl functional group. In this paper, we have calculated adsorption energy, adsorption distance and transfer charge by DFT. The results showed that the top of Co3+ on Co3O4 (111) surface has the best selectivity for sensing acetone. Our study contributes to the further study of the sensing properties of p-type metal oxide semiconductor sensors.
Xiaofeng Wang, et al. "Prussian Blue analogue derived porous NiFe2O4 nanocubes for low-concentration acetone sensing at low working temperature." Chemical Engineering Journal, vol. 338, pp. 504-512, Jan. 2018.
Xiao Chang, et al. "Metal-organic frameworks derived ZnO@ MoS2nanosheets core/shell heterojunctions for ppb-level acetone detection: Ultra-fast response and recovery." Sensors and Actuators B: Chemical, vol. 304, pp. 127430, Nov. 2019.
Yang Liu, et al. "Hierarchical SnO2 nanostructures made of intermingled ultrathin nanosheets for environmental remediation, smart gas sensor, and supercapacitor applications." ACS applied materials & interfaces, vol. 6.3, pp. 2174-2184, Jan. 2014.
Thomas Waitz, et al. "Ordered mesoporous In2O3: synthesis by structure replication and application as a methane gas sensor." Advanced Functional Materials, vol. 19.4, pp. 653-661, Jan. 2019.
Shuai Liang, et al. "Highly sensitive acetone gas sensor based on ultrafine ?-Fe2O3 nanoparticles." Sensors and Actuators B: Chemical, vol. 238, pp. 923-927, June. 2016.
Junxuan Yao, et al. "Facet?dependent activity of Co3O4 catalyst for C3H8 combustion." ChemCatChem, vol. 11.22, pp. 5570-5579, Oct. 2019.
Dongliang Liu, et al. "Theoretical study on W-Co3O4 (1 1 1) surface: Acetone adsorption and sensing mechanism." Applied Surface Science, vol. 566, pp. 0169-4332, July. 2021.
Filip Zasada, et al. "Periodic DFT and HR-STEM studies of surface structure and morphology of cobalt spinel nanocrystals. Retrieving 3D shapes from 2D images." The Journal of Physical Chemistry C, vol. 115.14, pp. 6423-6432, Feb. 2011.
Filip Zasada, et al. "Periodic density functional theory and atomistic thermodynamic studies of cobalt spinel nanocrystals in wet environment: molecular interpretation of water adsorption equilibria." The Journal of Physical Chemistry C, vol. 114.50, pp. 22245-22253, Oct. 2010.
Filip Zasada, Witold Piskorz, and Zbigniew Sojka. "Cobalt spinel at various redox conditions: DFT+ U investigations into the structure and surface thermodynamics of the (100) facet." The Journal of Physical Chemistry C, vol. 119.33, pp. 19180-19191, Nov. 2015.
Filip Zasada, et al. "Mono-and diatomic reactive oxygen species produced upon O2 interaction with the (111) facet of cobalt spinel at various conditions—molecular DFT and atomistic thermodynamic investigations." The Journal of Physical Chemistry C, vol. 122.48, pp. 27528-27539, Sep. 2018.
R. A. P. Ribeiro, et al. "Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4." Journal of Magnetism and Magnetic Materials, vol. 453, pp. 262-267, Nov. 2017.
Yamian Mo et al. "Acetone adsorption to (BeO)12,(MgO)12 and (ZnO)12 nanoparticles and their graphene composites: A density functional theory (DFT) study." Applied Surface Science, vol. 469, pp. 962-973, Nov. 2018.
Shengli Zhang, et al. "First-principles study of field emission properties of graphene-ZnO nanocomposite." The Journal of Physical Chemistry C, vol. 114.45, pp. 19284-19288, Oct. 2010.
Cortés-Arriagada Diego, Nery Villegas-Escobar, and Daniela E. Ortega. "Fe-doped graphene nanosheet as an adsorption platform of harmful gas molecules (CO, CO2, SO2 and H2S), and the co-adsorption in O2 environments." Applied Surface Science, vol. 427, pp. 227-236, Aug. 2017.
Hongcheng Liu, et al. "The adsorption and sensing performances of Ir-modified MoS2 monolayer toward SF6 decomposition products: a DFT study." Nanomaterials, vol. 11.1,pp. 100, Nov. 2011.
Xianyong Pang, et al. "Structure sensitivity of CO oxidation on Co3O4: a DFT study." ChemPhysChem, vol. 14.1, pp. 204-212, Jan. 2013.
Yue Cao, et al. "Acetone sensing mechanism of PdO-modified hexagonal WO3 (001) surface: DFT calculations." Applied Surface Science, vol. 495, pp. 143532, July. 2019.
Jinzhen Han, et al. "The effect of simultaneous Al-doping and Pt-decoration on the sensitivity of a ZnO nanocluster toward acetone." Materials Science in Semiconductor Processing, vol. 121, pp. 105312, July. 2020.
Zhen Zhou, et al. "Energetics and electronic structures of AlN nanotubes/wires and their potential application as ammonia sensors." Nanotechnology, vol. 18.42, pp. 424023, May. 2015.
C. J. Liu, et al."Response characteristics of lead phthalocyanine gas sensor: effect of operating temperature and postdeposition annealing."Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, vol.14.3, pp.753-756, May. 1996.
How to Cite
Copyright (c) 2023 American Academic Scientific Research Journal for Engineering, Technology, and Sciences
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
Authors who submit papers with this journal agree to the following terms.