A PROMISING APPROACH FOR SUSTAINABLE ECO-FRIENDLY ENERGY PRODUCTION USING NITRIDE-BASED NANOCOMPOSITES THROUGH ATOM IMPLEMENTING

MOLLAAMIN, Fatemeh

doi:10.15446/rev.fac.cienc.v14n2.117403

A PROMISING APPROACH FOR SUSTAINABLE ECO-FRIENDLY ENERGY PRODUCTION USING NITRIDE-BASED NANOCOMPOSITES THROUGH ATOM IMPLEMENTING

Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kurum Bilgileri Mühendislik ve Mimarlık Fakültesi Biyomedikal Mühendisliği - Özgeçmiş Sayfası İletişim Bilgileri: kuzey kent Av Türkiye

Devamını Göster

Özet

Hydrogen adsorption by using X (X=Al, C, Si)-doped boron nitride nanocage (BN) have been investigated using density functional theory. The partial density of states (PDOS) can evaluate a determined charge assembly between hydrogen molecules and X-BN which indicates the competition among dominant complexes of metallic (Al), nonmetallic (C), metalloid/semiconductor (Si). Based on NQR analysis, carbon-doped on BN has shown the lowest fluctuation in electric potential and the highest negative atomic charge on doping atoms including C, Si, and Al including 0.1167, 1.0620, and 1.1541 coulomb in H@C-BN, H@Si-BN, and H@Al-BN. Furthermore, the reported results of NMR spectroscopy have exhibited that the yield of electron accepting for doping atoms on the X-BN_NC through H2 adsorption can be ordered as: Si ≈ Al > C. Regarding IR spectroscopy, doped nanocages of H@Si − BN ≈ H@Al − BN > H@C − BN, respectively, have the most fluctuations and the highest adsorption tendency for hydrogen molecules. Finally, high selectivity of atom-doped on boron nitride nanocage for H2 molecules adsorption has been resulted as: H@Si− BN > H@Al − BN ≫ H@C − BN. Our findings prepare important visions into the potential of employing X (X=Al, C, Si) -BN nanocages in hydrogen-based energy-storage approaches. The analysis revealed that Si-BN exhibited better interactions and, therefore, better adsorption ability towards H2 gas than pristine and other doped BN.

Anahtar Kelimeler

Makale Türü	Özgün Makale
Makale Alt Türü	SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı	Revista De La Facultad De Ciencias
Dergi ISSN	0121-747X Scopus Dergi
Dergi Tarandığı Indeksler	SCOPUS
Makale Dili	İngilizce
Basım Tarihi	01-2025
Cilt No	14
Sayı	2
Sayfalar	16 / 36
Doi Numarası	10.15446/rev.fac.cienc.v14n2.117403
Makale Linki	https://revistas.unal.edu.co/index.php/rfc/article/view/117403

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A PROMISING APPROACH FOR SUSTAINABLE ECO-FRIENDLY ENERGY PRODUCTION USING NITRIDE-BASED NANOCOMPOSITES THROUGH ATOM IMPLEMENTING

Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

A PROMISING APPROACH FOR SUSTAINABLE ECO-FRIENDLY ENERGY PRODUCTION USING NITRIDE-BASED NANOCOMPOSITES THROUGH ATOM IMPLEMENTING

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