A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2, and H2O Gases
نویسندگان
چکیده
A general bottom-up modeling strategy for gas sensor response to CO, O(2), H(2)O, and related mixtures exposure is demonstrated. In a first stage, we present first principles calculations that aimed at giving an unprecedented review of basic chemical mechanisms taking place at the sensor surface. Then, simulations of an operating gas sensor are performed via a mesoscopic model derived from calculated density functional theory data into a set of differential equations. Significant presence of catalytic oxidation reaction is highlighted.
منابع مشابه
Estimating the second virial coefficients of some real gas mixtures and related thermodynamic views
Using the Gaussian 2003 software and MP2 /6 – 311+ G method for the C2H4 : O2, CO:Cl2 andCO2:CO2 pairs and MP2/6-311++G** method for the CO2:H2O pair and B3lyp/6-31G methodfor the O2:O2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(C2H4:O2, CO:Cl2, CO2:H2O, O2:O2 and CO2:CO2 pairs) as a function of thedistances between the centers of two considere...
متن کاملModeling of Combustion and Carbon Oxides Formation in Direct Injection Diesel Engine
When looking at the effects of diesel engine exhaust on the environment, it is important to first look at the composition of the exhaust gases. Over 99.5% of the exhaust gases are a combination of nitrogen, oxygen, carbon dioxide, and water. With the exception of carbon dioxide, which contributes about 5% of the total volume, the diesel engine exhaust consists of elements which are part of...
متن کاملImproving Gas Sensing Properties of Tin Oxide Nanowires Palladium-Coated Using a Low Cost Technique
Thin films of SnO2 nanowires were successfully prepared by using chemical vapor deposition (CVD) process on quartz substrates. Afterwards, a thin layer of palladium (Pd) as a catalyst was coated on top of nanowires. For the deposition of Pd, a simple and low cost technique of spray pyrolysis was employed, which caused an intensive enhancement on the sensing response of fabricated sensors...
متن کاملNanostructured SnO2–ZnO composite gas sensors for selective detection of carbon monoxide
A series of SnO2-ZnO composite nanostructured (thin) films with different amounts of SnO2 (from 0 to 50 wt %) was prepared and deposited on a miniaturized porous alumina transducer using the sol-gel and dip coating method. The transducer, developed by our research group, contains Au interdigital electrodes on one side and a Pt heater on the other side. The sensing films were characterized using...
متن کاملComparison of Dispersion of Air Pollutants Carbon Monoxide and Unburned Hydrocarbon Gases in Combustion Chamber of Gas and Gasoline Cars in the Years 2009-2013 in Shiraz
Gasoline fuel vehicles cause emissions of airborne pollutants that are poisonous and have a deleterious effect on human health and the environment while natural gas fuels have less harmful effects on the environment and humans due to their greater environmental compatibility. The propose of this study is to investigate the concentration of CO, HC, O2 in the exhaust outlet of gas and diesel cars...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Journal of computational chemistry
دوره 33 3 شماره
صفحات -
تاریخ انتشار 2012