Article
Chemistry, Physical
Ke Xu, Ningbo Liao, Miao Zhang, Wei Xue
Summary: The study using first principles method revealed highly selective sensing performance of VO2 towards CH4 in both monoclinic and tetragonal rutile phases, with CH4 diffusion in VO2 being more difficult compared to other gases due to chemical adsorption.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Mohammad Tanvir Ahmed, Sayedul Hasan, Shariful Islam, Farid Ahmed
Summary: In this study, Co and Mn doped BNNS were designed for density functional theory calculation. The effect of Co and Mn doping on the structural, electronic, and optical properties of BNNS was investigated. The gas sensing ability of the designed nanosheets towards several hazardous gases was also studied. Co and Mn doping resulted in insulator-to-conductor and insulator-to-semiconductor transitions in BNNS, respectively. The designed nanosheets showed stronger interaction and higher adsorption energy with the selected gases. The interaction with O3 molecule resulted in the highest recovery time.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Jingtao Huang, Yi Zhou, Yong Liu, Zhonghong Lai, Fei Zhou, Jingchuan Zhu
Summary: Based on density functional theory calculations, the adsorption behavior of H2S on the surface of intrinsic and Pd loaded VO2 was studied. Loading Pd on the surface of VO2 enhances the adsorption performance for H2S gas, leading to a change in adsorption behavior. The system VO2+Pd+H2S shows the best response to visible light.
Article
Chemistry, Physical
Chen Ling, Qianchen Wang, Xiaoqian Wang, Zhengjing Zhao, Zongguo Wang, Jingbo Li, Yongjie Zhao, Haibo Jin
Summary: Hole doping changes the electronic structure of VO2, leading to the dedimerization of the Mott-Peierls related states and the formation of M-2-VO2. This finding provides important insights for the development of Mott transition field-effect transistors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Engineering, Electrical & Electronic
Jiran Liang, Kangqiang Wang, Chang Xuan, Qi Chen, Wanwan Tai, Penghui Ge, Hairun Zhang
Summary: This study successfully prepared VO2(A) nanowires with a high aspect ratio and applied them for room-temperature detection of H2S gas. The nanowires exhibited excellent gas-sensing performance, attributed to their high surface-area-to-volume ratio. The gas sensing mechanism was further explored through density functional theory calculations.
SENSORS AND ACTUATORS A-PHYSICAL
(2022)
Article
Nanoscience & Nanotechnology
Huihui Xiong, Haihui Zhang, Lei Gan
Summary: The new-style two-dimensional C3N monolayer shows promising potential as a gas sensor, capture and separation device for gases like SO2, NO2, and CO2. Its high adsorption strength for certain gases and ability to capture and separate specific gases make it a versatile material for various applications.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Materials Science, Multidisciplinary
Qinkai Feng, Xiuhuai Xie, Miao Zhang, Ningbo Liao
Summary: This study investigates the adsorption characteristics, electronic properties and diffusion properties of NO2 and other gases on Bi2S3. The results show that Bi2S3 has excellent detection performance for NO2 and exhibits even better detection capability when exposed to humidity. This work provides a theoretical foundation for the development of novel Bi2S3-based gas sensors.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Engineering, Electrical & Electronic
Abdul Majid, Bazgha Khadim, Mohammad Alkhedher, Sajjad Haider, Muhammad Saeed Akhtar
Summary: This work utilizes first-principles investigations and density functional theory (DFT) to design inert gas sensors. Pd cluster-decorated graphene sensors are found to be more reactive and have better sensitivity towards inert gases compared to bare graphene sensors. The findings of this study are important for the fabrication of inert gas sensors.
IEEE SENSORS JOURNAL
(2023)
Article
Chemistry, Physical
V Nagarajan, R. Chandiramouli
Summary: The geometric firmness of square-octagon phosphorene nanosheet (so-P-ns) was established, and the interaction behavior of OET and PP molecules on so-P-ns was investigated. The semiconducting nature of so-P-ns with a band gap of 2.026 eV makes it a realistic chemiresistive sensor for detecting OET and PP molecules emitted from waste landfill environments.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Analytical
Lingbo Cai, Xiangqing Dong, Guoguang Wu, Jianping Sun, Ning Chen, Hongzhi Wei, Shu Zhu, Qingyin Tian, Xianyu Wang, Qiang Jing, Ping Li, Bo Liu
Summary: An ultrasensitive acetone gas sensor based on p-Rh2O3-n-ZnO porous heterostructure has been fabricated with a detection limit of 50 ppb. The sensor exhibits good repeatability, selectivity, and linear response, and can distinguish between the acetone concentrations of diabetic patients and healthy individuals. Theoretical models based on first-principles calculations have been used to explain the ultrasensitivity of the sensor.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Review
Chemistry, Inorganic & Nuclear
Sheng Zhang, Chen Liu, Gangqiang Zhang, Yuting Chen, Fangfang Shang, Qingchao Xia, Wei Yang
Summary: Due to the extremely high area-to-thickness ratio, nanosheets have become a rising research field with unique physical and electrochemical properties, showing immense potential for high-performance sensors.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Physics, Applied
Chia-Hsiang Hung, Yun-Cai Jiang, Shuang-Ying Lei, Ran Gao, Xu-Wen Tao, Neng Wan, Hong Yu
Summary: In this study, the adsorption properties of various small gas molecules on SnSe were investigated using first-principles density functional theory. It was found that only NO and SO2 exhibited suitable adsorption energies, indicating their potential for stable adsorption on SnSe. Additionally, NO adsorption introduced a distinguishable magnetic moment, while SO2 showed higher adsorption density and current compared to NO under the same conditions. Therefore, SnSe shows promise for reversible SO2 sensing.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Huili Li, Ling Fu, Chaozheng He, Jinrong Huo, Houyong Yang, Tingyue Xie, Guozheng Zhao, Guohui Dong
Summary: The adsorption behavior of H2CO on original and Zn-doped monolayer MoS2 was studied using density functional theory. The results showed weak adsorption on original monolayer MoS2 and the formation of a new surface catalyst with high selectivity on Zn-doped monolayer MoS2. Adsorption on Zn-doped monolayer MoS2 exhibited different energy levels and effects on electronic structure based on the orientation of the H2CO molecule.
FRONTIERS IN CHEMISTRY
(2021)
Article
Physics, Multidisciplinary
Jinyu Li, Chunlei Zhao, Wei Li, Qingying Ren, Jie Xu, Wei Xu
Summary: This study investigates the geometric structure and electronic properties of intrinsic silicene and gallium-doped silicene using first-principles calculations. The adsorption properties of CO, SO2, NH3, and H2O molecules on these materials were analyzed. The results demonstrate that gallium-doped silicene exhibits stronger adsorption capacity compared to intrinsic silicene.
Article
Chemistry, Physical
Qi Zhou, Sifan Luo, Wei Xue, Ningbo Liao
Summary: In this study, an approach for evaluating the selective NO2 sensing performance of ReS2 is proposed and investigated by first-principles calculations. It is found that ReS2 exhibits superior selective sensitivity and fast response to NO2, providing a conceptual foundation for designing nanomaterial-based gas sensors.
APPLIED SURFACE SCIENCE
(2023)