Mn Katkılı Grafen Yüzey Üzerinde $NH_3$ Olmadan NO’nun Katalitikİndirgenmesi: Bir Yoğunluk Fonksiyonel Teorisi Çalışması

Nitrojen oksit (NO) fosil yakıtların yanması sonucunda ortaya çıkan önemli bir hava kirleticisidir. Katalitik olarak seçici katalizörlerüzerinde NO indirgenme reaksiyonları yoluyla onun zararlı etkileri önemli ölçütlerde azaltılabilir. Mn katkılı grafen sistemler deneyselolarak sentezlenebilir ve nispeten az sayıda Mn (manganez) atomu kullanımı nedeniyle ilerleyen zaman içerisinde tek atom kristalyüzeylerine göre çok daha düşük maliyetli olması ön görülmektedir. Bu çalışmada Mn katkılı grafen yüzey üzerinde NO indirgenmereaksiyonu yoğunluk fonksiyonel teorisi yoluyla incelenmiştir. Mn katkılı grafen yüzeyin yapısal özellikleri bader yük analizi veelektron yoğunluğu farkı haritası ile analiz edildi. NO indirgenmesi için, NO moleküllerinin farklı adsorpsiyon durumlarına göre ikifarklı reaksiyon yolu düşünüldü. Bizim hesaplama sonuçlarımız göstermiştir ki, birinci reaksiyonu yolu üzerinde reaksiyon 0.27 eV ve0.59 eV enerji bariyerleri ile iki geçiş durumu sonunda gerçekleşirken, diğer reaksiyon yolu 0.42 eV enerji bariyeri ile direkt olarakgerçekleşmektedir. Bu sonuçlar, her iki reaksiyon yolu üzerinde Mn katkılı grafen katalizörün yüksek katalitik aktiviteye sahip olduğunugöstermiştir. Bu bilgiler, NO’nun uzaklaştırılması için grafen tabanlı malzemeler üzerinde farklı stratejiler geliştirmek için kullanılabilir.

Catalytic Reduction Of NO Without $NH_3$ On Mn Embedded Graphene: A Density Of Functional Theory Study

Nitrogen oxide (NO) is an important air pollutant that occurs as a result of burning fossil fuels. Through NO reduction reactions oncatalytically selective catalysts, its detrimental effects can be significantly reduced. Mn-doped graphene systems can be synthesizedexperimentally, and due to the use of relatively few Mn (manganese) atoms, it is anticipated that they will cost much less than singleatom crystal surfaces over time. In this study, NO reduction reaction on Mn doped graphene surface was investigated by densityfunctional theory. The structural properties of the Mn-doped graphene surface were analyzed by bader charge analysis and electrondensity difference map. For the reduction of NO, two different reaction paths were considered according to the different adsorptionconditions of NO molecules. Our calculation results showed that, on the first reaction path, the reaction takes place at the end of twotransition states with energy barriers of 0.27 eV and 0.59 eV, while the other reaction path takes place directly with an energy barrierof 0.42 eV. These results showed that the Mn doped graphene catalyst has high catalytic activity on both reaction paths. This informationcan be used to develop different strategies on graphene-based materials for NO removal.

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