Graphene Embedded with Transition Metals for Capturing Carbon Dioxide: Gas Detection Study Using QM Methods
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Central Tehran Branch, İran
Makale Türü Açık Erişim Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı Clean Technologies
Dergi ISSN 2571-8797 Wos Dergi Scopus Dergi
Makale Dili İngilizce Basım Tarihi 03-2023
Cilt / Sayı / Sayfa 5 / 1 / 403–417 DOI 10.3390/cleantechnol5010020
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
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 21
Scopus 34
Graphene Embedded with Transition Metals for Capturing Carbon Dioxide: Gas Detection Study Using QM Methods

Paylaş

İletişim
  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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