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A first-principles study of B3O3 monolayer as potential anode materials for calcium-ion batteries
Kadhim Mustafa M.,Majdi Ali,Hachim Safa K.,Abdullaha Sallalh. Ahmed,Taban Taleeb Zedan,Rheima Ahmed Mahdi 한국화학공학회 2023 Korean Journal of Chemical Engineering Vol.40 No.7
Anodic materials with fast kinetics and high capacity are prerequisites for improvement of calcium-ion batteries (CIBs). According to first-principles computations, unique calcium capacity was discovered for B3O3 monolayer. Based on findings, Ca atoms can be adsorbed on B3O3 surface, and the most stable location is the top of the pore center of B3O3 monolayer. Binding energy of B3O3 monolayer is relatively high for Ca atoms. In addition, Ca atoms have been shown to more simple diffuse on B3O3 surface, and lowest diffusion barrier was 65 meV. A more significant finding is that B3O3 monolayer-based nanostructures possess a relatively large capacity of 616.05 mAh/g (as Ca.51BO). These results are expected to support illumination mechanism of Ca storage in boron oxide materials with low-dimensional structures and pave the way for design of CIBs. Therefore, we can utilize the B3O3 anode-based CIBs as alternatives to normal Ca-ion batteries.
Adel Mohaned,Kadhim Mustafa Mohammed,Muttashar Halah Hasan,Hachim Safa Kareem,Abdullaha Sallah Ahmed,Rheima Ahmed Mahdi 한국화학공학회 2023 Korean Journal of Chemical Engineering Vol.40 No.6
In nanobiotechnology, organic molecule-containing two-dimensional nano-structured materials are considered crucial for developing horizontal bio-inorganic nano-devices for pharmaceutical applications. We present a complete review of the application of silicon carbide monolayer (SiCML) for smart drug delivery of hydroxyurea (HU) through density functional theory computations. Also, interacting host-guest complexes with different approaching orientations, the charge transport, and the interaction strength were scrutinized. It was found that the application of HU together with SiCML was significantly effective for bio-functionalization with −35.86 kcal/mol interaction energy. The charge transfer from HU to the SiCML was confirmed by Hirshfeld method. The findings of the current study provide useful insights into research on the application of functionalized nano-biomaterials for drug delivery, nano-medicine, and other related fields.