Surface stabilities and NO oxidation kinetics on hexagonal-phase LaCoO3 facets: a first-principles study

2014 ◽  
Vol 4 (10) ◽  
pp. 3687-3696 ◽  
Author(s):  
Xiao Liu ◽  
Zhengzheng Chen ◽  
Yanwei Wen ◽  
Rong Chen ◽  
Bin Shan
Keyword(s):  
First Principles ◽  
Oxidation Kinetics ◽  
Hexagonal Phase ◽  
No Oxidation ◽  
Surface Stability ◽  
First Principles Study

The surface stability of hexagonal-phase LaCoO3 has been studied and the LaO3-terminated surface is catalytically most active towards NO oxidation.

scholarly journals First-principles study on elastic properties of hexagonal phase ErAx (A=H, He)

2013 ◽  
Vol 62 (11) ◽  
pp. 116201
Author(s):  
Fan Kai-Min ◽  
Yang Li ◽  
Sun Qing-Qiang ◽  
Dai Yun-Ya ◽  
Peng Shu-Ming ◽  
...  
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Elastic Properties ◽  
First Principles ◽  
Hexagonal Phase ◽  
First Principles Study

First principles study of surface stability and segregation of PdRuRh ternary metal alloy system

2018 ◽  
Vol 671 ◽  
pp. 51-59 ◽  
Author(s):  
Susan Meñez Aspera ◽  
Ryan Lacdao Arevalo ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai
Keyword(s):  
First Principles ◽  
Alloy System ◽  
Metal Alloy ◽  
Surface Stability ◽  
First Principles Study ◽  
Ternary Metal

scholarly journals First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity

2012 ◽  
Vol 426 (1-3) ◽  
pp. 139-147 ◽  
Author(s):  
Bo Sun ◽  
Haifeng Liu ◽  
Haifeng Song ◽  
Guangcai Zhang ◽  
Hui Zheng ◽  
...  
Keyword(s):  
Surface Properties ◽  
First Principles ◽  
Chemical Activity ◽  
Surface Stability ◽  
First Principles Study ◽  
O Vacancy

Strategy to enhance intrinsic ductility and surface stability of Mg-Zn-R (R = La to Sm) alloys from a first-principles study

2019 ◽  
Vol 165 ◽  
pp. 96-100
Author(s):  
Fen Yao ◽  
Lifang Zhang ◽  
Junling Meng ◽  
Xiaojuan Liu ◽  
Jian Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Surface Stability ◽  
First Principles Study

scholarly journals First-principles study on surface stability and interface magnetic properties of SmFe12

2020 ◽  
Vol 13 (4) ◽  
pp. 045502 ◽  
Author(s):  
Yuta Ainai ◽  
Tomoharu Shiozawa ◽  
Yasutomi Tatetsu ◽  
Yoshihiro Gohda
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Surface Stability ◽  
First Principles Study

Alloyed monolayers of Cu, Ag, Au and Pt in hexagonal phase: A comprehensive first principles study

2018 ◽  
Vol 228 ◽  
pp. 84-90 ◽  
Author(s):  
Pooja Kapoor ◽  
Arun Kumar ◽  
Munish Sharma ◽  
Jagdish Kumar ◽  
Ashok Kumar ◽  
...  
Keyword(s):  
First Principles ◽  
Hexagonal Phase ◽  
First Principles Study

scholarly journals First-principles study on surface stability of tantalum carbides

2016 ◽  
Vol 644 ◽  
pp. 24-28 ◽  
Author(s):  
Wen-Li Yan ◽  
Michael Sygnatowicz ◽  
Guang-Hong Lu ◽  
Feng Liu ◽  
Dinesh K. Shetty
Keyword(s):  
First Principles ◽  
Surface Stability ◽  
First Principles Study ◽  
Tantalum Carbides

A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene, and InSe

ChemPhysChem ◽  
2019 ◽  
Vol 20 (4) ◽  
pp. 575-580 ◽  
Author(s):  
Andrey A. Kistanov ◽  
Salavat Kh. Khadiullin ◽  
Sergey V. Dmitriev ◽  
Elena A. Korznikova
Keyword(s):  
Small Molecules ◽  
First Principles ◽  
Oxidation Kinetics ◽  
First Principles Study

First-principles study of NO oxidation on Pt/CaTiO3 interface

2015 ◽  
Vol 1066 ◽  
pp. 88-93 ◽  
Author(s):  
Huailong Li ◽  
Xiangmei Duan ◽  
Yange Suo ◽  
Qiuju Zhang ◽  
Liang Chen
Keyword(s):  
First Principles ◽  
No Oxidation ◽  
First Principles Study

Surface Stability of Wn Ultrathin Films Under O 2 and H 2O Exposure: A First-Principles Study

2021 ◽  
Author(s):  
Lokanath Patra ◽  
Govind Mallick ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Ultrathin Films ◽  
First Principles ◽  
Surface Stability ◽  
First Principles Study
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