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MODELING HYDROGEN-CAPTURE WITH SnO2-SiO2-BASED MATERIALS DOPED BY ALKALI METAL  
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Türkiye
Devamını Göster
Özet
A vast study on H-capture by LiRb (SnO2-SiO2), LiCs(SnO2-SiO2), NaRb(SnO2-SiO2), NaCs(SnO2-SiO2), KRb(SnO2-SiO2), KCs(SnO2-SiO2), was carried out including using DFT computations at the CAM-B3LYP-D3/6-311+G (d,p) level of theory. The hypothesis of the hydrogen adsorption phenomenon was figured out by density distributions of CDD, TDOS/OPDOS, LOL for nanoclusters of LiRb(SnO2-SiO2)-2H2, LiCs(SnO2-SiO2)-2H2, NaRb(SnO2-SiO2)-2H2, NaCs(SnO2-SiO2)-2H2, KRb(SnO2-SiO2)-2H2, KCs(SnO2-SiO2)-2H2. The oscillation in charge density amounts displays that the electronic densities were mainly placed in the edge of adsorbate/adsorbent atoms during the adsorption status. Regarding optimal energy, KRb(SnO2-SiO2), KRb(SnO2-SiO2)-2H2, KCs(SnO2-SiO2), and KCs(SnO2-SiO2)-2H2 heteroclusters have shown more stability than LiRb(SnO2-SiO2), LiRb(SnO2-SiO2)-2H2, LiCs(SnO2-SiO2), LiCs(SnO2-SiO2)-2H2, NaRb(SnO2-SiO2), NaRb(SnO2-SiO2)-2H2, NaCs(SnO2-SiO2), NaCs(SnO2SiO2)-2H2 heteroclusters. In this research, hydrogen energy sources on functionalized 2D materials by metals have been shown as promising alternatives for clean energy systems. In a particular way, we have demonstrated here that (SnO2-SiO2) weakly adsorbs H2. At the same time, the Li/Na/K decoration significantly enhances the H2 interaction, accommodating to H2 molecules by a stronger physisorption.
Anahtar Kelimeler
alkali metal-ion battery | charge distribution | density of states | Energy storage | hydrogen adsorption | materials modeling
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı Himia Fizika Ta Tehnologia Poverhni
Dergi ISSN 2079-1704 Scopus Dergi
Dergi Tarandığı Indeksler SCOPUS
Makale Dili İngilizce
Basım Tarihi 01-2025
Cilt No 16
Sayı 3
Sayfalar 360 / 375
Doi Numarası 10.15407/hftp16.03.360
Makale Linki https://www.cpts.com.ua/index.php/cpts/article/view/807
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
MODELING HYDROGEN-CAPTURE WITH SnO2-SiO2-BASED MATERIALS DOPED BY ALKALI METAL

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