05 خرداد 1403
نادر احمدوند

نادر احمدوند

مرتبه علمی: استادیار
نشانی: ملایر ,دانشگاه ملایر ، دانشکده علوم پایه
تحصیلات: دکترای تخصصی / فیزیک گرایش ماده چگال
تلفن: 81-32456518
دانشکده: دانشکده علوم پایه

مشخصات پژوهش

عنوان
Ag-doped Monolayer and Bilayer Graphene for the Gas Sensor and Purifier of Industrial Oils
نوع پژوهش مقاله چاپ شده
کلیدواژه‌ها
Monolayer Graphene, Bilayer Graphene, Oil-dissolved gases, Sensors, DFT
سال
2023
مجله Computational and Theoretical Chemistry
پژوهشگران ابراهیم محمدی منش ، نادر احمدوند

چکیده

Graphene sensors have high sensitivity and selectivity and are commonly used to detect and clean oil breakdown resulting gas contaminants. Silver impurities on Graphene sheet vacancy were simulated for Methane interaction with vacant Graphene layers, with and without silver impurities, based on density functional theory with Quantum ESPRESSO. PBE exchange–correlation function with GGA function and vdW-DF corrections were used. Analyzing adsorption energies revealed the effects of the additives on Graphene, and showed Graphene with silver impurities was a good option. Analyzes of methane (CH4/MVG, CH4/BVG, CH4/MVG_Ag, and CH4/ BVG_Ag) show that adsorption strengths of the structures were the relationship MVG_Ag > BVG > MVG > BVG_Ag. Adding Ag impurity to the foil greatly increases the CH4 adsorption strength of MVG_Ag and decreases the adsorption strength of BVG_Ag. Due to CH4′s symmetry, orientation relative to Graphene makes no difference as it interacts with carbon atoms from any side.