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Synthesis of Al/starch co-doped in CaO nanoparticles for enhanced catalytic and antimicrobial activities: experimental and DFT approaches
In this work, aluminum/starch (St)-doped CaO nanoparticles (NPs) were synthesized by a co-
precipitation method to degrade harmful dyes in various pH media. Systematic …
precipitation method to degrade harmful dyes in various pH media. Systematic …
Prediction of the melting curve and phase diagram for CaO using newly developed interatomic potentials
XW Wang, XW Sun, T Song, JH Tian, ZJ Liu - Vacuum, 2023 - Elsevier
A comprehensive investigation of the melting curve and pressure–temperature (P–T) phase
diagram for CaO, a candidate mineral in the Earth's lower mantle, is performed via atomistic …
diagram for CaO, a candidate mineral in the Earth's lower mantle, is performed via atomistic …
DFT study of ethanol adsorption on CaO (0 0 1) surface
V Orazi, A Juan, EA Gonzalez, JM Marchetti… - Applied Surface …, 2020 - Elsevier
Abstract Ethanol adsorption on CaO (0 0 1) surface at low coverage is studied using Density
Functional Theory (DFT) calculations with van der Waals corrections. We investigated the …
Functional Theory (DFT) calculations with van der Waals corrections. We investigated the …
First principles study of the lattice thermal conductivity of alkaline earth oxides
Y Ma, S Yang, K He, C Lu - Computational Materials Science, 2022 - Elsevier
Lattice thermal conductivity (κ latt) is an important physical parameter for understanding the
thermal transport and dynamics evolution. Here, we calculate κ latt of alkaline earth metal …
thermal transport and dynamics evolution. Here, we calculate κ latt of alkaline earth metal …
[PDF][PDF] Bulk modulus of CaO under high pressure up to 65 GPa
In the present study we used some equilibrium experimental data reported by Mammon et
al.(Geophysical Research Letters, Vol. 8, No. 2, pp. 140-142) to investigate the effect of high …
al.(Geophysical Research Letters, Vol. 8, No. 2, pp. 140-142) to investigate the effect of high …
First-principles study of structural phase transition and electronic properties of CaO3 under high pressure
XW Sun, SJ Liu, ZS Lei, T Song, ZJ Liu - Materials Today Communications, 2024 - Elsevier
The exploration of the calcium-oxygen system at high pressure is crucial for comprehending
material behavior and geodynamic processes within Earth's interior. Although CaO 3 is …
material behavior and geodynamic processes within Earth's interior. Although CaO 3 is …
Investigation on Melting Curves and Phase Diagrams for CaO3 Using Deep Learning Potentials
SJ Liu, ZS Lei, MR Chen, T Song, ZJ Liu… - The Journal of …, 2024 - ACS Publications
Melting in the deep rocky parts of planets plays an important role in geological processes
such as planet formation, seismicity, magnetic field generation, thermal convection, and …
such as planet formation, seismicity, magnetic field generation, thermal convection, and …
A study on magnetic, electronic, elastic and vibrational properties of Ir2MnAl Heusler alloy for spintronic applications
A Candan - Materials Research Express, 2019 - iopscience.iop.org
The magnetic, electronic, elastic and vibrational properties of Ir 2 MnAl Heusler alloy are
investigated with generalised gradient approximation (GGA) within the frame of Density …
investigated with generalised gradient approximation (GGA) within the frame of Density …
Structural evolution and electronic properties of CaS: An ab initio study
CaS crystallizes in cubic NaCl (B1) type structure with symmetry Fm 3¯ m. In this work, the
structural and electronic properties of CaS were investigated by considering the Density …
structural and electronic properties of CaS were investigated by considering the Density …
Lattice instability, anharmonicity and Raman spectra of BaO under high pressure: A first principles study
Alkaline-earth metal oxides, MgO and CaO dominate Earth's lower mantle, therefore,
exploring high-pressure behavior of these compounds is of significant geophysical research …
exploring high-pressure behavior of these compounds is of significant geophysical research …