Molecular Dynamic Studies and Properties of Inorganic Calcium Titanate Nanoparticles for Hydrogen Storage at Different Temperatures
Energy Storage, cilt.8, sa.7, 2026 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 8 Sayı: 7
- Basım Tarihi: 2026
- Doi Numarası: 10.1002/est2.70533
- Dergi Adı: Energy Storage
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, Applied Science & Technology Source, Compendex, INSPEC, Academic Search Ultimate (EBSCO)
- Anahtar Kelimeler: CaTiO3 nanoparticles, dolomite, hydrogen storage, molecular dynamic
- Bursa Uludağ Üniversitesi Adresli: Evet
Özet
In this investigation, calcium titanate perovskite (CaTiO3) was synthesized employing rutile-phase titanium oxide and dihydrate calcium sulfate. The perovskite compound was formed by employing an equimolar ratio of dihydrated calcium sulfate and titanium oxide, followed by calcination at 1300°C for a duration of 2 h. The formation of the compound was verified through X-ray diffraction, confirming the synthesis of pure calcium titanate. Furthermore, an ecologically sustainable approach was adopted to transform calcium titanate into its nanoscale configuration, employing continuous pulsed ultrasound waves lasting 30 min and operating at a power of 150 W. Transmission electron microscopy (TEM) measurements revealed that the resulting calcium titanate nanoparticles predominantly exhibited regular and irregular nano squares, with dimensions ranging from 20 to 38 nm and an average particle size of 24 nm. Calcium titanate was also characterized using FTIR, TG%, pore size distribution, and BET surface area in order to complete the information about it, which could give excellent information about its feasibility for hydrogen storage. The hydrogen storage results prove that titanate could store about 5 wt% at 77 K and less than this value with increasing the temperature, proving the physical adsorption. Molecular dynamics simulation was done to investigate the interaction of hydrogen with CaTiO3 in terms of charge density difference, energy of adsorption sites, bond energy, and reaction mechanisms. From the results obtained, it is clear that hydrogen interacts via covalent and electrostatic interactions, while the Van der Waals force leads to weak adsorption.