NO Oxidation on Platinum Group Metals Oxides: First Principles Calculations Combined with Microkinetic Analysis

2009 ◽  
Vol 113 (43) ◽  
pp. 18746-18752 ◽  
Author(s):  
Hai-Feng Wang ◽  
Yang-Long Guo ◽  
Guanzhong Lu ◽  
P. Hu
Keyword(s):  
First Principles ◽  
Platinum Group Metals ◽  
No Oxidation ◽  
First Principles Calculations ◽  
Platinum Group

First-Principles Investigations on the Elastic Properties of Platinum Group Metals (Pt, Pd, and Ru)

2019 ◽  
Vol 944 ◽  
pp. 761-769 ◽  
Author(s):  
Ying Jie Sun ◽  
Kai Xiong ◽  
Shun Meng Zhang ◽  
Yong Mao
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Platinum Group Metals ◽  
First Principles Calculations ◽  
New Materials ◽  
Functional Theory ◽  
Platinum Group ◽  
Microscopic Deformation

The structural, mechanical, and thermodynamic properties of platinum group metals (Pt, Pd, and Ru) were systematically investigated by first-principles calculations based on density functional theory. Comparative studies show that Ru has the best comprehensive mechanical properties. Based on the Pugh’s rule and Poisson’s ratio, it is judged that Pt and Pd are ductility materials, and Ru exhibits obvious brittleness. Furthermore, the elastic anisotropy is also discussed by plotting both the 3D contours and the 2D planar projections of Young's modulus and shear modulus. The predicted elastic anisotropy factors indicate that the degree of elastic anisotropy of Pd is significant, while Ru has the smallest elastic anisotropy. By using the Clarke’s model, the minimum thermal conductivities of these metals have also been analyzed, and the results indicate that the low minimum thermal conductivity is proportional to the Debye temperature ΘD. The above results can provide a valuable reference for revealing the microscopic deformation mechanism and designing new materials.

Single-atom metal-modified graphenylene as a high-activity catalyst for CO and NO oxidation

2020 ◽  
Vol 22 (28) ◽  
pp. 16224-16235 ◽  
Author(s):  
Yanan Tang ◽  
Weiguang Chen ◽  
Hongwei Zhang ◽  
Zhiwen Wang ◽  
Da Teng ◽  
...  
Keyword(s):  
High Activity ◽  
Metal Atom ◽  
First Principles ◽  
No Oxidation ◽  
Single Atom ◽  
First Principles Calculations ◽  
Adsorption Behaviors ◽  
Activity Catalyst

Herein, the adsorption behaviors and interactions of different gas species on single-metal atom-anchored graphenylene (M–graphenylene, M = Mn, Co, Ni, and Cu) sheets were investigated by first-principles calculations.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Sign in / Sign up

Export Citation Format

Share Document