First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene

Ahmet Köse

doi:10.17714/gumusfenbil.1814677

TR EN

Bakır ile fonksiyonelleştirilmiş B40 fulleren üzerinde sera gazlarının tespiti ve adsorpsiyonunun birinci ilkeler hesaplamalarıyla incelenmesi

Öz

Bu çalışmada, bakır ile dekore edilmiş B₄₀ fullerenlerinin sera gazlarına (CO2, N2O ve CH4) karşı adsorpsiyon ve algılama yetenekleri yoğunluk fonksiyonel teorisi (DFT) kullanılarak, WB97XD fonksiyoneli ile araştırılmıştır. Adsorpsiyon enerjileri, Cu-dekore edilmiş B40 yapısı ile gaz molekülleri arasında güçlü etkileşimler olduğunu ortaya koymuştur; CO2, N2O ve CH4 için sırasıyla –21,7, –25,5 ve –18,2 kJ/mol değerleri elde edilmiştir. Gaz adsorpsiyonu sonrasında HOMO–LUMO enerji aralığında önemli bir değişim gözlenmezken, iş fonksiyonu değerlerinde yaklaşık %6’ya varan bir azalma kaydedilmiştir. Elektrostatik potansiyel (ESP) haritaları ve indirgenmiş yoğunluk gradyanı (RDG) analizleri, etkileşimlerin doğasına ilişkin ek bilgi sağlamış; polar gazların daha güçlü elektrostatik etkileşimler ve zayıf, kovalent olmayan katkılar sergilediğini ortaya koymuştur. Bu sonuçlar, Cu-dekore edilmiş B40 fullerenlerinin CO2, N2O ve CH4 gibi çevresel açıdan önemli sera gazlarının adsorpsiyonu ve tespiti için umut verici adaylar olduğunu göstermektedir.

Anahtar Kelimeler

Adsorpsiyon, Sera gazları, DFT, Sensör, B40 fullerene

First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene

Öz

This research explores how copper-decorated B40 fullerenes interact with greenhouse gases—specifically CO₂, N2O, and CH4—by analyzing their adsorption and sensing properties through density functional theory (DFT) calculations using the WB97XD functional. Adsorption energies indicated moderate physisorption interactions between the Cu-decorated B40 (Cu-B40) structure and the gas molecules, with values of –21.7, –25.5, and –18.2 kJ/mol for CO2, N2O, and CH4, respectively. Although no significant changes were observed in the HOMO–LUMO energy gap upon gas adsorption, the work function values exhibited a decrease of up to approximately 6%. Electrostatic potential (ESP) maps and reduced density gradient (RDG) analyses provided further insight into the nature of the interactions, revealing that polar gases exhibit enhanced electrostatic attraction alongside weak non-covalent contributions. These results suggest that Cu-decorated B40 fullerenes are promising candidates for the adsorption and detection of environmentally important greenhouse gases such as CO2, N2O, and CH4.

Anahtar Kelimeler

Adsorption, Greenhouse gases, DFT, Sensor, B40 fullerene

Kaynakça

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Ayrıntılar

Birincil Dil

İngilizce

Konular

Hesaplamalı Kimya

Bölüm

Araştırma Makalesi

Yazarlar

Ahmet Köse ^*
0000-0001-6611-4930
Türkiye

Yayımlanma Tarihi

13 Mart 2026

Gönderilme Tarihi

31 Ekim 2025

Kabul Tarihi

5 Mart 2026

Yayımlandığı Sayı

Yıl 2026 Cilt: 16 Sayı: 1

DOI

https://doi.org/10.17714/gumusfenbil.1814677

IZ

https://izlik.org/JA86YN38AX

APA

Köse, A. (2026). First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene. Gümüşhane Üniversitesi Fen Bilimleri Dergisi, 16(1), 301-312. https://doi.org/10.17714/gumusfenbil.1814677

AMA

1.Köse A. First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene. Gümüşhane Üniversitesi Fen Bilimleri Dergisi. 2026;16(1):301-312. doi:10.17714/gumusfenbil.1814677

Chicago

Köse, Ahmet. 2026. “First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene”. Gümüşhane Üniversitesi Fen Bilimleri Dergisi 16 (1): 301-12. https://doi.org/10.17714/gumusfenbil.1814677.

EndNote

Köse A (01 Mart 2026) First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene. Gümüşhane Üniversitesi Fen Bilimleri Dergisi 16 1 301–312.

IEEE

[1]A. Köse, “First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene”, Gümüşhane Üniversitesi Fen Bilimleri Dergisi, c. 16, sy 1, ss. 301–312, Mar. 2026, doi: 10.17714/gumusfenbil.1814677.

ISNAD

Köse, Ahmet. “First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene”. Gümüşhane Üniversitesi Fen Bilimleri Dergisi 16/1 (01 Mart 2026): 301-312. https://doi.org/10.17714/gumusfenbil.1814677.

JAMA

1.Köse A. First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene. Gümüşhane Üniversitesi Fen Bilimleri Dergisi. 2026;16:301–312.

MLA

Köse, Ahmet. “First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene”. Gümüşhane Üniversitesi Fen Bilimleri Dergisi, c. 16, sy 1, Mart 2026, ss. 301-12, doi:10.17714/gumusfenbil.1814677.

Vancouver

1.Ahmet Köse. First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene. Gümüşhane Üniversitesi Fen Bilimleri Dergisi. 01 Mart 2026;16(1):301-12. doi:10.17714/gumusfenbil.1814677

e-ISSN: 2146-538X Yayın Modeli: Sürekli Yayın Atıf Dizinleri: TR Dizin , SCOPUS

Bakır ile fonksiyonelleştirilmiş B40 fulleren üzerinde sera gazlarının tespiti ve adsorpsiyonunun birinci ilkeler hesaplamalarıyla incelenmesi

Öz

Anahtar Kelimeler

First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene

Öz

Anahtar Kelimeler

Kaynakça

Ayrıntılar

Birincil Dil

Konular

Bölüm

Yazarlar

Yayımlanma Tarihi

Gönderilme Tarihi

Kabul Tarihi

Yayımlandığı Sayı

DOI

IZ

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