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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Structural, Electronic and Thermochemical Characterizing the Graphene Doped with Transition Metals for Nitrogen Dioxide Adsorption: A Gas Sensing Study by Ab Initio Method  
Yazarlar (3)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Sara Shahriari
Islamic Azad University, Central Tehran Branch, Iran
Karim Zare
Islamic Azad University, Science and Research Branch, Iran
Devamını Göster
Özet
In this research, nitrogen dioxide (NO2) adsorption on doped pristine graphene (Gr) sheets with transition metals (TM) of manganese (Mn), cobalt (Co), and copper (Cu) has been applied for scavenging this toxic gas as the environmental pollutant. TM@GR yields higher activity toward gas sensing than pure graphene. The thermodynamic results from IR spectroscopy have indicated that o values are similar for different metal transitions of Mn, Co, Cu, which exhibit the ∆Gads,NO2→TM@C−NG accord of the estimated data by all approaches. Our results have provided a favorable understanding of the interaction between TM-doped graphene nanosheet and NO2 gas molecule. The bonding of NO2 molecule to transition metals of Mn, Co, and Cu can be observed as beginning by transferring the unpaired electron into empty d orbitals of transition metal atoms. Moreover, NQR method with EPR-III basis set for N-atoms has approved the efficiency of nitrogen dioxide as the detectors for promising scavengers through the graph analysis of: Ö: −Ṅ = Ö: → Mn@ C-Gr,: Ö: −Ṅ = Ö: →Co @C-Gr,: Ö: −Ṅ = Ö: → Cu @C-Gr complexes. Furthermore, the results of partial electron density states (PDOS) have confirmed an obvious charge accumulation between the graphene and doped atoms Mn, Co, Cu through NO2 adsorption. Frontier molecular orbital's of HOMO, LUMO, and band energy gap accompanying some chemical reactivity parameters have represented the attributes of molecular electrical transport of (Mn, Co, Cu) doping of carbon nanographene for NO2 adsorption.
Anahtar Kelimeler
(Mn, Co, Cu) @Gr | environmental pollutant | Gas sensor | Langmuir adsorption | nanographene sheet | NO2 | ONIOM/CAM
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı Biointerface Research in Applied Chemistry
Dergi ISSN 2069-5837 Wos Dergi Scopus Dergi
Makale Dili İngilizce
Basım Tarihi 04-2024
Cilt No 14
Sayı 2
Doi Numarası 10.33263/BRIAC142.041
Atıf Sayıları
Structural, Electronic and Thermochemical Characterizing the Graphene Doped with Transition Metals for Nitrogen Dioxide Adsorption: A Gas Sensing Study by Ab Initio Method

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