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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Graphene Embedded with Transition Metals for Capturing Carbon Dioxide: Gas Detection Study Using QM Methods     
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Devamını Göster
Özet
Carbon dioxide (CO2) adsorption on decorated graphene (GR) sheets with transition metals (TMs) including iron, nickel and zinc was investigated for removing this hazardous gas from the environment. TM-doped GR results in higher activity toward gas detecting than pristine graphene nanosheets. TM embedding restrains hydrogen evolution on the C sites, leaving more available sites for a CO2 decrease. The Langmuir adsorption model with ONIOM using CAM-B3LYP functional and LANL2DZ and 6-31+G (d,p) basis sets due to Gaussian 16 revision C.01 program on the complexes of CO2→(Fe, Ni, Zn) embedded on the GR was accomplished. The changes of charge density illustrated a more considerable charge transfer for Zn-embedded GR. The thermodynamic results from IR spectroscopy indicated that (Formula presented.) has the notable gap of Gibbs free energy adsorption with a dipole moment which defines the alterations between the Gibbs free energy of the initial compounds ((Formula presented.) and (Formula presented.)) and product compound ((Formula presented.)) through polarizability. Frontier molecular orbital and band energy gaps accompanying some chemical reactivity parameters represented the behavior of molecular electrical transport of the (Fe, Ni, Zn) embedding of GR for the adsorption of CO2 gas molecules. Our results have provided a favorable understanding of the interaction between TM-embedded graphene nanosheets and CO2.
Anahtar Kelimeler
(Fe, Ni, Zn) | CO2 | DFT | environmental pollutant | gas sensor | graphene nanosheet | Langmuir adsorption
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı Clean Technologies
Dergi ISSN 2571-8797
Dergi Tarandığı Indeksler ESCI, SCOPUS, Curation, Non-Essential Science Content, Reference Master, Sophia
Makale Dili İngilizce
Basım Tarihi 03-2023
Cilt No 5
Sayı 1
Sayfalar 403 / 417
Doi Numarası 10.3390/cleantechnol5010020
Atıf Sayıları
WoS 15
SCOPUS 21
Google Scholar 19
Graphene Embedded with Transition Metals for Capturing Carbon Dioxide: Gas Detection Study Using QM Methods

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