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

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Details

Primary Language

English

Subjects

Air Pollution Modelling and Control , Air Pollution and Gas Cleaning

Journal Section

Research Article

Authors

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

Publication Date

September 3, 2025

Submission Date

July 28, 2025

Acceptance Date

August 19, 2025

Published in Issue

Year 1970 Volume: 28 Number: 3

DOI

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

IZ

https://izlik.org/JA25CS85EL

Cite

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

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

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

Öz

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