Atomistic insights on enhanced passivity: DFT study of substitutional Mo on Cr2O3 and Fe2O3 surfaces
Substitution of a metal cation by Mo and its effects on vacancy formation on (0001)-oriented
chromia and hematite surfaces were studied using DFT calculations to provide atomistic …
chromia and hematite surfaces were studied using DFT calculations to provide atomistic …
[PDF][PDF] Synthesis and characterization of porous magnetite nanosphere iron oxide as a novel adsorbent of anionic dyes removal from aqueous solution
Porous magnetite Fe3O4 nanospheres (PMNs) are synthesized for removal from an
aqueous solution of anionic dyes Acid Red 57 (AR57) and Remazol Red (RR) and are used …
aqueous solution of anionic dyes Acid Red 57 (AR57) and Remazol Red (RR) and are used …
Tunable green syngas generation from CO2 and H2O with sunlight as the only energy input
RT Rashid, Y Chen, X Liu… - Proceedings of the …, 2022 - National Acad Sciences
The carbon-neutral synthesis of syngas from CO2 and H2O powered by solar energy holds
grand promise for solving critical issues such as global warming and the energy crisis. Here …
grand promise for solving critical issues such as global warming and the energy crisis. Here …
[PDF][PDF] Description, kinetic and equilibrium studies of the adsorption of carbon dioxide in mesoporous iron oxide nanospheres
MG El-Desouky, A Shahat… - … Res. Appl. Chem, 2021 - biointerfaceresearch.com
Mesoporous iron oxide nanospheres (MINs) have been successfully synthesized and have
proven to be high-efficiency adsorbents. The morphology of the MINs is very uniform in …
proven to be high-efficiency adsorbents. The morphology of the MINs is very uniform in …
Density functional theory study of high-temperature CO2 adsorption by Li2ZrO3: Effect of typical flue gas components on adsorption energy and electronic properties
Y Liu, X Ji, T Wang, J Wang, Y Zhang… - Separation and Purification …, 2023 - Elsevier
Abstract Lithium zirconate (Li 2 ZrO 3) is one of the best-performing high-temperature CO 2
adsorbents, but the effect of flue gas on its mutual mechanism of action is not clear. The …
adsorbents, but the effect of flue gas on its mutual mechanism of action is not clear. The …
Theory abide experimental investigations on morphology driven enhancement of electrochemical energy storage performance for manganese titanate perovskites …
The ultrathin 2D morphologies are found efficient in delivering better specific energy and
long cycle life performance for supercapacitors. Therefore, we report the effect of …
long cycle life performance for supercapacitors. Therefore, we report the effect of …
H2 Activation on Pristine and Substitutional ZnO(101̅0) and Cr2O3(001) Surfaces by Density Functional Theory Calculations
J Luo, JX Liu, WX Li - The Journal of Physical Chemistry C, 2022 - ACS Publications
As a major component of syngas (a mixture of hydrogen and carbon monoxide), activation of
hydrogen molecules on metal oxides plays a vital role in various hydrogenation reactions …
hydrogen molecules on metal oxides plays a vital role in various hydrogenation reactions …
Single metal-doped silicon (Si59X; X= Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study
EC Agwamba, GE Mathias, H Louis… - Materials Today …, 2023 - Elsevier
The present work examines the efficacy of metal-doped silicon (Si 59 X; X= Nb, Mo, Y, Zr)
nanocages as an efficient nanosensors for N-Nitrosodimethylamine (NDMA). A suitable …
nanocages as an efficient nanosensors for N-Nitrosodimethylamine (NDMA). A suitable …
Adsorption and decomposition of CO2 on γ-Al2O3 (1 0 0): First-principles investigation
S Liu, Z Zhou, J Chen, Y Fu, C Cai - Applied Surface Science, 2023 - Elsevier
The adsorption and dissociation of CO 2 on perfect and oxygen-deficient γ-Al 2 O 3 (1 0 0) is
comparatively studied using first-principles calculations. CO 2 molecules are found to …
comparatively studied using first-principles calculations. CO 2 molecules are found to …
Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approach
Selective, reversible and tailored adsorption of CO 2 from gas mixture is always demanded
to control global warming. We for the first time used P-decorated C 24 N 24 fullerene for …
to control global warming. We for the first time used P-decorated C 24 N 24 fullerene for …