基于第一性原理研究O缺陷的MoO3对丙酮的吸附
First Principles Study on the Adsorption of Acetone by MoO3 with O Defects
DOI: 10.12677/cmp.2024.134006, PDF,   
作者: 王秀丽：天津工业大学物理科学与技术学院，天津
关键词: MoO3；第一性原理；缺陷；丙酮；MoO3； First Principles； Defects； Acetone
摘要: 金属半导体氧化物因其易于制造、低功耗和高灵敏度等优点已被研究作为气体传感器材料，其中三氧化钼(MoO3)因具有响应速度快、易于操控、可调性高、可持续性和无毒等特点而得到了广泛的研究。尤其是在研究丙酮气体传感器领域，MoO3发挥了很大作用。在这个背景下，我们进一步探讨了MoO3对丙酮气体的吸附机理，通过在MoO3(010)晶面制造缺陷和掺杂其他金属以提高其对丙酮的吸附性能。本文通过在本征MoO3(010)晶面引入了三种氧空位缺陷，计算了氧缺陷MoO3(010)晶面的电学性能及其对丙酮的吸附性能参数，分析了态密度和差分电荷密度，对比了吸附前后晶面的结构变化。结果表明，氧空位缺陷可以使MoO3禁带宽度变窄，不同的氧空位缺陷对丙酮的最佳吸附位置都在暴露的Mo原子上方，吸附能在−0.4 eV~−0.5 eV之间，暴露Mo原子得到电子0.1 e~0.2 e之间，吸附距离2.1 Å~2.4 Å之间。综上所述，本研究得出丙酮在氧缺陷的MoO3(010)晶面的吸附为化学吸附，且一配位氧缺陷和二配位氧缺陷对丙酮的吸附性能几乎完全相同，氧空位缺陷MoO3(010)晶面对丙酮的吸附性能比本征MoO3(010)晶面明显提高。
Abstract: Metal semiconductor oxides have been studied as gas sensor materials due to their ease of fabrication, low power consumption, and high sensitivity, among which molybdenum trioxide (MoO3) has been widely investigated due to its fast response time, ease of manipulation, high tunability, sustainability, and non-toxicity. Especially in the field of acetone gas sensors, MoO3 plays a great role. In this context, we further explored the adsorption mechanism of MoO3 on acetone gas, and its adsorption performance on acetone has been improved by fabricating defects on the crystal surface of MoO3(010) and doping with other metals. In this paper, three oxygen vacancy defects were fabricated on the intrinsic MoO3(010) crystal surface, and the electrical properties of the oxygen-deficient MoO3(010) crystal surface and its adsorption performance parameters of acetone were calculated, and the density of states and differential charge densities were analyzed, and the structural changes of the crystal surface before and after the adsorption were compared. The results show that the oxygen vacancy defects can narrow the MoO3 forbidden band width and the optimal adsorption positions of different oxygen vacancy defects for acetone are above the exposed Mo atoms, with adsorption energies in the range of −0.4 eV to −0.5 eV, the exposed Mo atoms getting electrons in the range of 0.1 e to 0.2 e, and the adsorption distances in the range of 2.1 Å~2.4 Å. In summary, this study concludes that the adsorption of acetone on the oxygen-deficient MoO3(010) crystal surface is chemisorption, and the adsorption properties of acetone on the one-coordinated oxygen defects and the two-coordinated oxygen defects are almost identical, and the adsorption performance of acetone on the oxygen vacancy-deficient MoO3(010) crystal surface is significantly improved compared with that of the intrinsic MoO3(010) crystal surface.
文章引用：王秀丽. 基于第一性原理研究O缺陷的MoO3对丙酮的吸附[J]. 凝聚态物理学进展, 2024, 13(4): 45-54. https://doi.org/10.12677/cmp.2024.134006

参考文献

[1] Ritter, T., Hagen, G., Kita, J., et al. (2017) Self-Heated HTCC-Based Ceramic Disc for Mixed Potential Sensors and for Direct Conversion Sensors for Automotive Catalysts. Sensors and Actuators B: Chemical, 248, 793-802. [Google Scholar] [CrossRef] 
[2] Roncero, O., Aguado, A., Batista-Romero, F.A., Bernal-Uruchurtu, M.I. and Hernández-Lamoneda, R. (2015) Density-Difference-Driven Optimized Embedding Potential Method to Study the Spectroscopy of Br2 in Water Clusters. Journal of Chemical Theory and Computation, 11, 1155-1164. [Google Scholar] [CrossRef] [PubMed]
[3] Baltrus, J.P., Holcomb, G.R., Tylczak, J.H. and Ohodnicki, P.R. (2017) Factors Influencing the Stability of Au-Incorporated Metal-Oxide Supported Thin Films for Optical Gas Sensing. Journal of The Electrochemical Society, 164, B159-B167. [Google Scholar] [CrossRef] 
[4] Hadi Ismail, A. and Sulaiman, Y. (2021) Review on the Utilisation of Sensing Materials for Intrinsic Optical NH3 Gas Sensors. Synthetic Metals, 280, Article 116860. [Google Scholar] [CrossRef] 
[5] Yan, M., Tylczak, J., Yu, Y., Panagakos, G. and Ohodnicki, P. (2018) Multi-Component Optical Sensing of High Temperature Gas Streams Using Functional Oxide Integrated Silica Based Optical Fiber Sensors. Sensors and Actuators B: Chemical, 255, 357-365. [Google Scholar] [CrossRef] 
[6] Devendiran, S. and Sastikumar, D. (2017) Gas Sensing Based on Detection of Light Radiation from a Region of Modified Cladding (Nanocrystalline ZnO) of an Optical Fiber. Optics & Laser Technology, 89, 186-191. [Google Scholar] [CrossRef] 
[7] Buttner, W.J., Post, M.B., Burgess, R. and Rivkin, C. (2011) An Overview of Hydrogen Safety Sensors and Requirements. International Journal of Hydrogen Energy, 36, 2462-2470. [Google Scholar] [CrossRef] 
[8] Lv, L., Wang, Y., Cheng, P., Zhang, B., Dang, F. and Xu, L. (2019) Ultrasonic Spray Pyrolysis Synthesis of Three-Dimensional ZnFe2O4-Based Macroporous Spheres for Excellent Sensitive Acetone Gas Sensor. Sensors and Actuators B: Chemical, 297, Article 126755. [Google Scholar] [CrossRef] 
[9] Akshya, S. and Juliet, A.V. (2021) A Computational Study of a Chemical Gas Sensor Utilizing Pd-rGO Composite on SnO2 Thin Film for the Detection of NOx. Scientific Reports, 11, Article No. 970. [Google Scholar] [CrossRef] [PubMed]
[10] Drmosh, Q.A., Wajih, Y.A.A., Al-Rammah, R., Qamar, M. and Yamani, Z.H. (2020) Surface-Engineered WO3 Thin Films for Efficient NO2 Sensing. Applied Surface Science, 517, Article 146235. [Google Scholar] [CrossRef] 
[11] Zhang, W., Fan, Y., Yuan, T., Lu, B., Liu, Y., Li, Z., et al. (2019) Ultrafine Tungsten Oxide Nanowires: Synthesis and Highly Selective Acetone Sensing and Mechanism Analysis. ACS Applied Materials & Interfaces, 12, 3755-3763. [Google Scholar] [CrossRef] [PubMed]
[12] Paknahad, M., Mcintosh, C. and Hoorfar, M. (2019) Selective Detection of Volatile Organic Compounds in Microfluidic Gas Detectors Based on “Like Dissolves Like”. Scientific Reports, 9, Article No. 161. [Google Scholar] [CrossRef] [PubMed]
[13] Yoon, J., Choi, S.H., Kim, J., Jang, H.W., Kang, Y.C. and Lee, J. (2016) Trimodally Porous SnO2 Nanospheres with Three-Dimensional Interconnectivity and Size Tunability: A One-Pot Synthetic Route and Potential Application as an Extremely Sensitive Ethanol Detector. NPG Asia Materials, 8, e244-e244. [Google Scholar] [CrossRef] 
[14] Song, W., Chen, L., Wan, L., Jing, M. and Li, Z. (2022) The Influence of Doping Amount on the Catalytic Oxidation of Formaldehyde by Mn-CeO2 Mixed Oxide Catalyst: A Combination of DFT and Microkinetic Study. Journal of Hazardous Materials, 425, Article 127985. [Google Scholar] [CrossRef] [PubMed]
[15] Zeng, G., Wen, B. and Selloni, A. (2021) Structure and Stability of Pristine and Carboxylate-Covered Anatase TiO2(001) in Aqueous Environment. The Journal of Physical Chemistry C, 125, 15910-15917. [Google Scholar] [CrossRef] 
[16] Wang, T., Huang, Z., Yu, Z., Wang, B., Wang, H., Sun, P., et al. (2016) Low Operating Temperature Toluene Sensor Based on Novel α-Fe2O3/SnO2 Heterostructure Nanowire Arrays. RSC Advances, 6, 52604-52610. [Google Scholar] [CrossRef] 
[17] Choi, S., Lee, I., Jang, B., Youn, D., Ryu, W., Park, C.O., et al. (2013) Selective Diagnosis of Diabetes Using Pt-Functionalized WO3 Hemitube Networks as a Sensing Layer of Acetone in Exhaled Breath. Analytical Chemistry, 85, 1792-1796. [Google Scholar] [CrossRef] [PubMed]
[18] Dong, X., Han, Q., Kang, Y., Li, H., Huang, X., Fang, Z., et al. (2022) Rational Construction and Triethylamine Sensing Performance of Foam Shaped α-MoO3@SnS2 Nanosheets. Chinese Chemical Letters, 33, 567-572. [Google Scholar] [CrossRef] 
[19] Fu, H., Yang, X., Wu, Z., He, P., Xiong, S., Han, D., et al. (2022) Gas-Sensing Performance of In2O3@MoO3 Hollow Core-Shell Nanospheres Prepared by a Two-Step Hydrothermal Method. Sensors and Actuators B: Chemical, 352, Article 131007. [Google Scholar] [CrossRef] 
[20] Jiang, W., Meng, L., Zhang, S., Chuai, X., Zhou, Z., Hu, C., et al. (2019) Design of Highly Sensitive and Selective Xylene Gas Sensor Based on Ni-Doped MoO3 Nano-Pompon. Sensors and Actuators B: Chemical, 299, Article 126888. [Google Scholar] [CrossRef] 

为你推荐