MODELING HYDROGEN-CAPTURE WITH SnO2-SiO2-BASED MATERIALS DOPED BY ALKALI METAL

MOLLAAMIN, Fatemeh

doi:10.15407/hftp16.03.360

MODELING HYDROGEN-CAPTURE WITH SnO2-SiO2-BASED MATERIALS DOPED BY ALKALI METAL

Yazarlar (1)

Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye

Makale Türü	Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale)
Dergi Adı	Himia Fizika Ta Tehnologia Poverhni
Dergi ISSN	2079-1704 Dergi Bilgileri (2025)
Dergi Tarandığı Indeksler	SCOPUS
Makale Dili	İngilizce	Basım Tarihi	01-2025
Cilt / Sayı / Sayfa	16 / 3 / 360–375	DOI	10.15407/hftp16.03.360
Makale Linki	https://www.cpts.com.ua/index.php/cpts/article/view/807
UAK Araştırma Alanları	Fiziksel Kimya Yüzey Kimyası

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(SnO2-SiO2)–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.

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Atıf Sayıları
Scopus	1

MODELING HYDROGEN-CAPTURE WITH SnO2-SiO2-BASED MATERIALS DOPED BY ALKALI METAL

Dergi Adı	HIMIA, FIZIKA TA TEHNOLOGIA POVERHNI
Kısa Adı
Yayıncı	Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
Açık Erişim	Evet
ISSN	2079-1704
E-ISSN	2518-1238
Scopus Quartile	Q4
Tarandığı Indeksler	Scopus
WoS Kategoriler
Scopus Kategoriler	CERAMICS AND COMPOSITES \| COLLOID AND SURFACE CHEMISTRY \| MATERIALS CHEMISTRY \| PHYSICAL AND THEORETICAL CHEMISTRY \| SURFACES AND INTERFACES \| SURFACES, COATINGS AND FILMS

MODELING HYDROGEN-CAPTURE WITH SnO2-SiO2-BASED MATERIALS DOPED BY ALKALI METAL

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