density functional theory study Latest Research Papers

To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

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Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory study

Journal of Materials Chemistry A ◽

10.1039/d1ta10072f ◽

2022 ◽

Author(s):

Samuel Moxon ◽

Jonathan Skelton ◽

Joshua Simon Tse ◽

Joseph Flitcroft ◽

Atsushi Togo ◽

...

Keyword(s):

Thermal Conductivity ◽

Structural Dynamics ◽

Density Functional ◽

Fuel Cycle ◽

Density Functional Theory Study ◽

Nuclear Fuels ◽

Functional Theory ◽

Thorium Dioxide ◽

Promising Alternative ◽

Frenkel Defects

Thorium dioxide (ThO2) is a promising alternative to mixed-oxide nuclear fuels due to its longer fuel cycle and resistance to proliferation. Understanding the thermal properties, in particular the thermal conductivity,...

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density functional theory study
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density functional theory studyRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Performance and mechanism of CuS-modified MWCNTs on mercury removal: Experimental and density functional theory study

Density functional theory study of electronic and optical properties of ScN nitride in NaCl-B1, CsCl-B2, ZB-B3 and NiAs-B8 phases

A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer

Real-Time, Time-Dependent Density Functional Theory Study on Photoinduced Isomerizations of Azobenzene Under a Light Field

Density functional theory study of structural, electronic and optical properties of cobalt-doped BaSnO3

Nanocrystalline Eu-doped PrB6 hexaborides with tunable optical absorption: A combined experimental and density functional theory study

Determination on the activity of formed CaSO4 for arsenic adsorption during arsenic capture by CaO with the presence of SO2: Experimental and density functional theory study

A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

Structural dynamics of Schottky and Frenkel defects in ThO2: a density-functional theory study

density functional theory study
Recently Published Documents