scholarly journals Ab Initio Thermodynamic Study of the CO2Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3·1.5H2O

2012 ◽  
Vol 116 (27) ◽  
pp. 14461-14470 ◽  
Author(s):  
Yuhua Duan ◽  
David R. Luebke ◽  
Henry W. Pennline ◽  
Bingyun Li ◽  
Michael J. Janik ◽  
...  
Keyword(s):  
Ab Initio ◽  
Potassium Carbonate ◽  
Thermodynamic Study

First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment

2018 ◽  
Vol 20 (45) ◽  
pp. 28832-28839 ◽  
Author(s):  
Ya-Ru Yin ◽  
Cui-Lan Ren ◽  
Han Han ◽  
Jian-Xing Dai ◽  
Hao Wang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Early Stage ◽  
Thermodynamic Study ◽  
Thermodynamic Method ◽  
Alloy Surface ◽  
First Principle ◽  
Fluoride Salt ◽  
Nicr Alloy ◽  
Morphology Change

The atomic morphology change in the NiCr alloy surface induced by fluorine-chemisorption was investigated by the ab initio atomistic thermodynamic method to elucidate early-stage corrosion processes of nickel-based alloys in strong oxidizing environment.

High Temperature Stability of BaZrO3 : An Ab Initio Thermodynamic Study

2017 ◽  
Vol 255 (3) ◽  
pp. 1700398 ◽  
Author(s):  
Nadarajan Raja ◽  
Deveraj Murali ◽  
Matthias Posselt ◽  
Satyavolu Venkata Maruthi Satyanarayana
Keyword(s):  
High Temperature ◽  
Ab Initio ◽  
Temperature Stability ◽  
Thermodynamic Study ◽  
High Temperature Stability

scholarly journals Ab initio thermodynamic study of the SnO2(110) surface in an O2 and NO environment: a fundamental understanding of the gas sensing mechanism for NO and NO2

2016 ◽  
Vol 18 (46) ◽  
pp. 31566-31578 ◽  
Author(s):  
Song-Nam Hong ◽  
Yun-Hyok Kye ◽  
Chol-Jun Yu ◽  
Un-Gi Jong ◽  
Gum-Chol Ri ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Ab Initio ◽  
Gas Sensing ◽  
Thermodynamic Study ◽  
Thermodynamic Method ◽  
Sensing Mechanism ◽  
Fundamental Understanding ◽  
Gas Environment

We determine the phase diagram of the SnO2(110) surface in contact with an O2 and NO gas environment by means of an ab initio thermodynamic method.

Ab initio thermodynamic study of (Ba,Sr)(Co,Fe)O3 perovskite solid solutions for fuel cell applications

2013 ◽  
Vol 1 (45) ◽  
pp. 14320 ◽  
Author(s):  
David Fuks ◽  
Yuri Mastrikov ◽  
Eugene Kotomin ◽  
Joachim Maier
Keyword(s):  
Fuel Cell ◽  
Ab Initio ◽  
Solid Solutions ◽  
Thermodynamic Study

Ab initio thermodynamic study on two-dimensional atomic nucleation on ZnO polar surfaces

2017 ◽  
Vol 412 ◽  
pp. 417-423 ◽  
Author(s):  
Rui Zhu ◽  
Qing Zhao ◽  
Jun Xu ◽  
Banggui Liu ◽  
Yamin Leprince-Wang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Thermodynamic Study ◽  
Two Dimensional ◽  
Polar Surfaces

scholarly journals The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study

2015 ◽  
Vol 458 ◽  
pp. 425-441 ◽  
Author(s):  
A. Perron ◽  
P.E.A. Turchi ◽  
A. Landa ◽  
P. Söderlind ◽  
B. Ravat ◽  
...  
Keyword(s):  
Ab Initio ◽  
Thermodynamic Study

scholarly journals ab initio Thermodynamic Study of the CO2 Capture Properties of M2CO3 (M = Na, K)- and CaCO3-Promoted MgO Sorbents Towards Forming Double Salts

2014 ◽  
Vol 14 (2) ◽  
pp. 470-479 ◽  
Author(s):  
Yuhua Duan ◽  
Keling Zhang ◽  
Xiaohong S. Li ◽  
David L. King ◽  
Bingyun Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Co2 Capture ◽  
Thermodynamic Study ◽  
Double Salts

Metal film growth on regular and defective MgO(001) surface: A comparative ab initio simulation and thermodynamic study

2006 ◽  
Vol 600 (9) ◽  
pp. L99-L104 ◽  
Author(s):  
David Fuks ◽  
Yuri F. Zhukovskii ◽  
Eugene A. Kotomin ◽  
Donald E. Ellis
Keyword(s):  
Ab Initio ◽  
Metal Film ◽  
Film Growth ◽  
Thermodynamic Study ◽  
Ab Initio Simulation
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