Energetics of proton transfer in alkali carbonates: a first principles calculation

Recent development of dual-phase ceramic–carbonate composite electrolytes for IT-SOFCs has prompted a pressing question as to whether H+ can transfer in MC and play a role in the enhanced ionic conductivity and improved SOFC performance.

Download Full-text

Insight into the Mechanism of the Ionic Conductivity for Ln-Doped Ceria (Ln = La, Pr, Nd, Pm, Sm, Gd, Tb, Dy, Ho, Er, and Tm) through First-Principles Calculation

Inorganic Chemistry ◽

10.1021/acs.inorgchem.8b01853 ◽

2018 ◽

Vol 57 (20) ◽

pp. 12690-12696 ◽

Cited By ~ 10

Author(s):

Lifang Zhang ◽

Junling Meng ◽

Fen Yao ◽

Wenwen Zhang ◽

Xiaojuan Liu ◽

...

Keyword(s):

Ionic Conductivity ◽

First Principles ◽

First Principles Calculation ◽

Doped Ceria ◽

Insight Into

Download Full-text

First-Principles Calculation and Proton Transfer in TiO2-Modified Porous Glass

Journal of the American Ceramic Society ◽

10.1111/j.1551-2916.2009.03381.x ◽

2010 ◽

Vol 93 (1) ◽

pp. 127-131 ◽

Cited By ~ 8

Author(s):

Takanobu Araki ◽

Yusuke Daiko ◽

Atsushi Mineshige ◽

Masafumi Kobune ◽

Noriaki Toyoda ◽

...

Keyword(s):

Proton Transfer ◽

Porous Glass ◽

First Principles ◽

First Principles Calculation

Download Full-text

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 ◽

Cited By ~ 2

Author(s):

P. E. Van Camp ◽

V. E. Van Doren ◽

J. T. Devreese

Keyword(s):

First Principles ◽

First Principles Calculation ◽

Phonon Spectra

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

Polymer-ceramic composite electrolytes for all-solid-state lithium batteries: Ionic conductivity and chemical interaction enhanced by oxygen vacancy in ceramic nanofibers

Journal of Power Sources ◽

10.1016/j.jpowsour.2021.229796 ◽

2021 ◽

Vol 495 ◽

pp. 229796

Author(s):

Hui Yang ◽

Muhammad Abdullah ◽

Joeseph Bright ◽

Weiguo Hu ◽

Kevin Kittilstved ◽

...

Keyword(s):

Solid State ◽

Ionic Conductivity ◽

Oxygen Vacancy ◽

Lithium Batteries ◽

Ceramic Composite ◽

Chemical Interaction ◽

Composite Electrolytes ◽

Ceramic Nanofibers

Download Full-text

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

Download Full-text

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 ◽

Quinary System

Download Full-text