INVESTIGATION OF FORMALDEHYDE ADSORPTION ON B12N12, B6N6C12, B12N6C6, AND C24 NANOCAGES: DENSITY FUNCTIONAL THEORY CALCULATIONS

Şeyda Aydoğdu

doi:10.17780/ksujes.1752439

TR EN

FORMALDEHİTİN B12N12, B6N6C12, B12N6C6 VE C24 NANOKAFESLERİNE ADSORPSİYONUNUN İNCELENMESİ: YOĞUNLUK FONKSİYONEL TEORİSİ HESAPLAMALARI

Öz

Son yıllarda hava kirleticilerinin izlenmesi daha önemli olmuştur. Formaldehit bu kirleticilerden bir tanesidir. Pek çok amaçla kullanılmaktadır, ancak toksik doğası tespit edilmesini ve çevreden giderilmesini gerekli kılmaktadır. Bu çalışmada B12N12, B6N6C12, B12N6C6 ve C24 nanokafeslerinin formaldehit tutma ve/veya tespit etme yetenekleri incelenmiştir. Hesaplamalar Yoğunluk Fonksiyonel Teorisi M06-2X/6-311g(d,p) seviyesinde yapılmıştır. Formaldehit adsorpsiyonundan önce ve sonra nanokafeslerin elektronik ve yapısal özellikleri, adsorpsiyon enerjileri incelenmiş ve ayrıntılarıyla analiz edilmiştir. Nanokafeslerin elektronik özelliklerinin ve reaktivitelerinin değişimi tartışılmıştır. Buna ek olarak, nanokafeslerin artan formaldehit molekülü sayısına göre aktif bölgeleri belirlenmiştir. Sonuçlar B12N6C6 nanokafesinin formaldehitin çevrede tespit edilmesinde kullanılabileceğini göstermektedir.

Anahtar Kelimeler

INVESTIGATION OF FORMALDEHYDE ADSORPTION ON B12N12, B6N6C12, B12N6C6, AND C24 NANOCAGES: DENSITY FUNCTIONAL THEORY CALCULATIONS

Abstract

In the last years monitoring of air pollutants become more important. Formaldehyde is one of these pollutants. It has been used in lots of purposes, but its toxic nature necessitates sensing and removing it from environment. In this work capture and/or sensing capabilities of B12N12, B6N6C12, B12N6C6, and C24 nanocages for formaldehyde are investigated. The calculations are conducted at the M06-2x/6-311g(d,p) level of Density Functional Theory. The structure and electronic properties of nanocages before and after formaldehyde adsorption, the adsorption energies are investigated and analyzed in detail. The changing of electronic properties and reactivity of nanocages are discussed. Hence, active regions of the nanocage are determined for increasing numbers of formaldehyde molecules. The results indicate that possibility of using B12N6C6 nanocage to sense formaldehyde in the environment.

Keywords

Kaynakça

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Ayrıntılar

Birincil Dil

İngilizce

Konular

Hava Kirliliği Modellemesi ve Kontrolü , Hava Kirliliği ve Gaz Arıtma

Bölüm

Araştırma Makalesi

Yazarlar

Şeyda Aydoğdu ^*
0000-0003-0018-6856
Türkiye

Yayımlanma Tarihi

3 Eylül 2025

Gönderilme Tarihi

28 Temmuz 2025

Kabul Tarihi

19 Ağustos 2025

Yayımlandığı Sayı

Yıl 2025 Cilt: 28 Sayı: 3

DOI

https://doi.org/10.17780/ksujes.1752439

IZ

https://izlik.org/JA25CS85EL

Kaynak Göster

RIS / Bibtex

APA

Aydoğdu, Ş. (2025). INVESTIGATION OF FORMALDEHYDE ADSORPTION ON B12N12, B6N6C12, B12N6C6, AND C24 NANOCAGES: DENSITY FUNCTIONAL THEORY CALCULATIONS. Kahramanmaraş Sütçü İmam Üniversitesi Mühendislik Bilimleri Dergisi, 28(3), 1604-1612. https://doi.org/10.17780/ksujes.1752439