Investigation of chlorine-poisoning mechanism of MnO /TiO2 and MnO -CeO2/TiO2 catalysts during o-DCBz catalytic decomposition: Experiment and first-principles calculation

Journal of Environmental Management ◽

10.1016/j.jenvman.2021.113454 ◽

2021 ◽

Vol 298 ◽

pp. 113454

Author(s):

Feng Lin ◽

Qiulin Wang ◽

Xiaoniu Huang ◽

Jing Jin

Keyword(s):

First Principles ◽

Catalytic Decomposition ◽

First Principles Calculation ◽

Chlorine Poisoning

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FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

Le Journal de Physique Colloques ◽

10.1051/jphyscol:19816181 ◽

1981 ◽

Vol 42 (C6) ◽

pp. C6-625-C6-627 ◽

Author(s):

P. E. Van Camp ◽

V. E. Van Doren ◽

J. T. Devreese

Keyword(s):

First Principles ◽

First Principles Calculation ◽

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First-Principles Calculation of a Chloride Susceptibility Index as a Scientific Descriptor for Repassivation Property of Corrosion Resistant Alloys

SSRN Electronic Journal ◽

10.2139/ssrn.3581344 ◽

2020 ◽

Author(s):

Huibin Ke ◽

Tianshu Li ◽

Pin Lu ◽

Gerald S. Frankel ◽

Christopher D. Taylor

Keyword(s):

First Principles ◽

First Principles Calculation ◽

Corrosion Resistant ◽

Susceptibility Index

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A FIRST-PRINCIPLES CALCULATION OF THE MAGNETIC MOMENT AND ELECTRONIC STRUCTURE FOR SELECTED HALF-HEUSLER ALLOYS

Modern Trends in Physics Research ◽

10.1142/9789814317511_0005 ◽

2011 ◽

Author(s):

SAMY H. ALY ◽

RIHAM SHAPARA ◽

SHERIF YEHIA

Keyword(s):

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Heusler Alloys ◽

First Principles Calculation

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First-principles calculation of the structural, electronic and optical properties of GaSe_(1-x) S_(x) (x = 0, 0.25, 0.5 and 1) compounds

Advances in Materials and Processing Technologies ◽

10.1080/2374068x.2021.1939991 ◽

2021 ◽

pp. 1-13

Author(s):

Mohamed Al-Hattab ◽

L’Houcine Moudou ◽

younes Chrafih ◽

Khalid Rahmani ◽

Mohammed Khenfouch ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Optical Properties

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First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

Journal of Molecular Modeling ◽

10.1007/s00894-021-04803-3 ◽

2021 ◽

Vol 27 (6) ◽

Author(s):

Wen-Guang Li ◽

Yun-Dan Gan ◽

Zhi-Xin Bai ◽

Ming-Jian Zhang ◽

Fu-Sheng Liu ◽

...

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

First Principles Calculation

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First principles calculation of resistive random access memory based on multi-layer 2H phase molybdenum disulfide resistive layer

2021 4th International Conference on Electron Device and Mechanical Engineering (ICEDME) ◽

10.1109/icedme52809.2021.00013 ◽

2021 ◽

Author(s):

Renjie Ding ◽

Yuehua Dai ◽

Jianhua Gao ◽

Lihua Huang ◽

Peng Wang

Keyword(s):

Molybdenum Disulfide ◽

First Principles ◽

Random Access ◽

Random Access Memory ◽

Resistive Random Access Memory ◽

First Principles Calculation ◽

Access Memory ◽

Resistive Layer

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Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors.

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2020.152692 ◽

2021 ◽

Vol 544 ◽

pp. 152692

Author(s):

Paul Lafaye ◽

Caroline Toffolon-Masclet ◽

Jean-Claude Crivello ◽

Jean-Marc Joubert

Keyword(s):

Experimental Study ◽

First Principles ◽

Nuclear Reactors ◽

Thermodynamic Modelling ◽

First Principles Calculation ◽

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Hybrid improper ferroelectricity and pressure-induced enhancement of polarization in Ba3Ce2O7 predicted by a first-principles calculation

Physical Review Materials ◽

10.1103/physrevmaterials.4.074407 ◽

2020 ◽

Vol 4 (7) ◽

Author(s):

Bu Hang Chen ◽

Xiao Qiang Liu ◽

Xiang Ming Chen

Keyword(s):

First Principles ◽

First Principles Calculation

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Correction: Effects of mixed-valence states of Eu-doped FAPbI3 perovskite crystals studied by first-principles calculation

Materials Advances ◽

10.1039/d1ma90036f ◽

2021 ◽

Vol 2 (8) ◽

pp. 2759-2759

Author(s):

Atsushi Suzuki ◽

Takeo Oku

Keyword(s):

First Principles ◽

Mixed Valence ◽

First Principles Calculation ◽

Correction for ‘Effects of mixed-valence states of Eu-doped FAPbI3 perovskite crystals studied by first-principles calculation’ by Atsushi Suzuki et al., Mater. Adv., 2021, DOI: 10.1039/D0MA00994F.

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First principles calculation of the structural, electronic, optical and elastic properties of the cubic Al Ga1-Sb ternary alloy

Optical Materials ◽

10.1016/j.optmat.2021.110850 ◽

2021 ◽

Vol 113 ◽

pp. 110850

Author(s):

R. Moussa ◽

A. Abdiche ◽

R. Khenata ◽

F. Soyalp

Keyword(s):

Elastic Properties ◽

Ternary Alloy ◽

First Principles ◽

First Principles Calculation

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