Adsorption of O2, H2, CO, NH3, and NO2 on ZnO2019-5-26Using density functional theory (DFT), we have investigated the structural and electronic properties of a prototype ZnO (6,0) zigzag single-walled nanotube (SWNT) with and without oxygen vacancy (VO), as well as its potential application as a sensor for gas molecules O2, H2, CO, NH3, and NO2. The DFT
[email protected]Request PDF | High-selective sensitive NH3 gas sensor: A density functional theory study | P-type metal oxide semiconductor with extraordinary surface reactions is highly active for gas sensing
Get Price2018-6-15As the result, the hexagonal Co 3 O 4 platelets with exposed {112} facets exhibit a high selective sensitivity to NH3 gas at room temperature. This experimental results and the density-functional theory (DFT) calculations confirm that high-energy crystal facets of Co 3 O 4 platelets has a high active to monitoring NH 3 gas. The
Get Price2019-12-12Density functional theory studies (DFT) have been carried out to evaluate the ability of polyaniline emeraldine salt (PANI ES) from 2 to 8 phenyl rings as sensor for NH3, CO2, and CO. The sensitivity and selectivity of nPANI ES among NH3, CO2, and CO are studied at UB3LYP/6-31G(d) level of theory. Interaction of
Get PriceAuthor: Junming He, Baoyan Liang, Xianju Yan, Fangmeng Liu, Jing Wang, Zijie Yang, Rui You, Chenguang Wang,
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Get PriceTranslate this page2019-5-6The adsorption of molecules (NH3, NO, N2, H2, CO2, CH4, CO, HCN, SO2, O2, NO2, and H2S) on C2N monolayer was investigated by using density functional theory calculations to exploit the potential
Get Price2019-5-26Using density functional theory (DFT), we have investigated the structural and electronic properties of a prototype ZnO (6,0) zigzag single-walled nanotube (SWNT) with and without oxygen vacancy (VO), as well as its potential application as a sensor for gas molecules O2, H2, CO, NH3, and NO2. The DFT
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