PdRuIr ternary alloy as an effective NO reduction catalyst: insights from first-principles calculation

2021 ◽  
Vol 23 (12) ◽  
pp. 7153-7163
Author(s):  
Susan Meñez Aspera ◽  
Ryan Lacdao Arevalo ◽  
Bhume Chantaramolee ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai
Keyword(s):  
Surface Activity ◽  
Ternary Alloy ◽  
First Principles ◽  
No Reduction ◽  
First Principles Calculation ◽  
Alloy Surface ◽  
Alloyed Surface

The PdRuIr ternary alloy surface is a promising catalyst for NO dissociation and is expected to be stable against the formation of volatile Ru oxide. A criterion for determining alloyed surface’ activity for NO dissociation is also proposed.

Study on the surface activity of t-YSZ nanomaterials by first-principles calculation

2019 ◽  
Vol 471 ◽  
pp. 1072-1082 ◽  
Author(s):  
Bingtian Li ◽  
Haizhong Zheng ◽  
Guifa Li ◽  
Zheng Chen ◽  
Peifeng Zhou ◽  
...  
Keyword(s):  
Surface Activity ◽  
First Principles ◽  
First Principles Calculation

Computational simulation of al-based alloy surface structure dislocation: the first-principles calculation and atomic pair-potential lattice dynamics calculation

2021 ◽  
pp. 2150143
Author(s):  
Jin-Rong Huo ◽  
Hou-Yong Yang ◽  
Jia Wang ◽  
Chao-Zheng He
Keyword(s):  
Surface Structure ◽  
First Principles ◽  
Computational Simulation ◽  
Pair Potential ◽  
Antiphase Boundary ◽  
First Principles Calculation ◽  
Alloy Surface ◽  
Al Alloy ◽  
Atomic Simulation ◽  
Atomic Pair

In this paper, the first-principles calculation methods are used to obtain the generalized stacking fault (GSF) energy of Al and Al alloy surface structures. At the same time, after obtaining the atomic pair potential, GSF energy is calculated by the means of atomic simulation simultaneously. By comparison, the calculation of GSF energy at different scales is consistent and the study of GSF energy from different scale level with an acceptable accuracy is realized. For the study of surface structure dislocation defects, the calculation of antiphase boundary (APB) energy is pretty significant. By means of the atomic pair potential, we calculate the APB energy of surface structure of the NiAl, FeAl and CoAl binary Al-based alloys. Therefore, in this paper, the surface structural dislocation of Al-base binary alloys was studied on different scales.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

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 ◽  
Phonon Spectra

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

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
Sign in / Sign up

Export Citation Format

Share Document