[HTML][HTML] 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 …
[PDF][PDF] Bulk modulus of CaO under high pressure up to 65 GPa
S Daoud, H Rekab-Djabri - International Journal of Advanced …, 2022 - researchgate.net
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 …
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 …
[HTML][HTML] Effect of the Side-Chain Length in Polycarboxylic Superplasticizer on the Competition Adsorption in the Presence of Montmorillonite: A Density Functional …
Z He, T Huang, M Gao, D Kong, M Li - Molecules, 2024 - mdpi.com
Polycarboxylic superplasticizers (PCEs) exhibit numerous advantages as concrete
additives, effectively improving the stability and strength of concrete. However, competitive …
additives, effectively improving the stability and strength of concrete. However, competitive …
Lattice instability, anharmonicity and Raman spectra of BaO under high pressure: A first principles study
K Lavanya, N Yedukondalu, SCR Roshan… - Journal of Physics and …, 2022 - Elsevier
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 …
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 …
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 phase transition and electronic structure of binary CaO and SrO under high pressure
L Kunduru, N Yedukondalu, SCR Roshan… - Materials Today …, 2022 - Elsevier
We have investigated pressure-induced structural phase transition and electronic structure
of binary alkaline-earth monoxides. From our static enthalpy calculations, CaO and SrO are …
of binary alkaline-earth monoxides. From our static enthalpy calculations, CaO and SrO are …