| Autor: |
Yang T; Postdoctoral Innovation Practice Base of Guangdong Province, Hanshan Normal University, Chaozhou 521041, China.; State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China.; Institute of Microscale Optoelectronics, Collaborative Innovation Centre for Optoelectronic Science & Technology, Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen Key Laboratory of Micro-Nano Photonic Information Technology, Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ), Shenzhen University, Shenzhen 518060, China., Yang S; State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China., Jin W; State Key Laboratory of Silicate Materials for Architectures, School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China., Zhang Y; Institute of Microscale Optoelectronics, Collaborative Innovation Centre for Optoelectronic Science & Technology, Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen Key Laboratory of Micro-Nano Photonic Information Technology, Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ), Shenzhen University, Shenzhen 518060, China., Barsan N; Institute of Physical and Theoretical Chemistry and Center for Light-Matter Interaction, Sensors & Analytics (LISA+), University of Tübingen, D-72076 Tübingen, Germany., Hemeryck A; LAAS-CNRS, Université de Toulouse, CNRS, F-31555 Toulouse, France., Wageh S; Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia., Al-Ghamdi AA; Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia., Liu Y; State Key Laboratory of Silicate Materials for Architectures, School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China., Zhou J; State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China., Chen W; State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China., Zhang H; Institute of Microscale Optoelectronics, Collaborative Innovation Centre for Optoelectronic Science & Technology, Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen Key Laboratory of Micro-Nano Photonic Information Technology, Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ), Shenzhen University, Shenzhen 518060, China. |
| Abstrakt: |
The (100) surface of α-MoO 3 should possess overwhelmingly more exposed Mo atoms than the (010), and the exposed Mo has been extensively considered as an active site for amine adsorption. However, α-MoO 3 (100) has drawn little attention concerning the amine sensing mechanism. In this research, adsorption of ammonia (NH 3 ), monomethylamine (MMA), dimethylamine (DMA), and trimethylamine (TMA) is systematically investigated by density functional theory (DFT). All four of these molecules have high affinity to α-MoO 3 (100) through interaction between the N and the exposed Mo, and the affinity is mainly influenced by both the characteristics of the molecules and the geometric environment of the surface active site. Adsorption and dissociation of water and oxygen molecule on stoichiometric and defective α-MoO 3 (100) surfaces are then simulated to fully understand the surface chemistry of α-MoO 3 (100) in practical conditions. At low temperature, α-MoO 3 (100) must be covered with a large number of water molecules; the water can desorb or dissociate into hydroxyl groups at high temperature. Oxygen vacancy (V O ) can be generated through the annealing process during sensor device fabrication; V O must be filled with an O 2 molecule, which can further interact with adsorbed water nearby to form hydroxyl groups. According to this research, α-MoO 3 (100) must be the active surface for amine sensing and its surface chemistry is well understood. In the near future, further reaction and interaction will be simulated at α-MoO 3 (100), and much more attention should be paid to α-MoO 3 (100) not only theoretically but also experimentally. |
