تصفح GPC Research حسب الموضوع "DFT"
السجلات المعروضة 1 -- 5 من 5
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Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery
( Elsevier B.V. , 2021 , Article)In this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were ... -
Bimetallic palladium-supported halloysite nanotubes for low temperature CO oxidation: Experimental and DFT insights
( Elsevier B.V. , 2019 , Article)The design and fabrication of novel metal-supported catalysts for energy conversion and heterogeneous catalysis is a pivotal theme. Herein, we present the synthesis of bimetallic palladium nanoalloys supported on halloysite ... -
Effects of potassium hydroxide and aluminum oxide on the performance of a modified solvay process for CO2 capture: A comparative study
( John Wiley and Sons Ltd , 2021 , Article)In a previous work, the overall performance of modified Solvay process was investigated in the absence of ammonia, where carbon dioxide and brine treatments were accomplished in a single reaction and in the presence of ... -
Synthesis and performance evaluation of poly (acrylamide-co-malonic acid) as FeS scale inhibitor: experimental and theoretical investigations
( Institute for Ionics , 2023 , Article)This article reports on poly (acrylamide-co-malonic acid) and poly(AM-co-MAc) copolymers that inhibit the iron sulfide scale. The iron sulfide scale is considered as one of the most challenging oilfield scales to dissolve ... -
Vanadium Carbide (V4C3) MXene as an Efficient Anode for Li-Ion and Na-Ion Batteries
( MDPI , 2022 , Article)Li-ion batteries (LIBs) and Na-ion batteries (SIBs) are deemed green and efficient electrochemical energy storage and generation devices; meanwhile, acquiring a competent anode remains a serious challenge. Herein, the ...