Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-principles calculations

2012 ◽  
Vol 285 (1) ◽  
pp. 124-133 ◽  
Author(s):  
Zhi-Jian Zhao ◽  
Lyudmila V. Moskaleva ◽  
Notker Rösch
Keyword(s):  
First Principles ◽  
Ring Opening ◽  
Mechanistic Study ◽  
Pt Catalysts ◽  
First Principles Calculations ◽  
Ring Opening Reactions

scholarly journals Ru-Catalyzed Steam Methane Reforming: Mechanistic Study from First Principles Calculations

ACS Omega ◽  
2017 ◽  
Vol 2 (4) ◽  
pp. 1295-1301 ◽  
Author(s):  
Ryan Lacdao Arevalo ◽  
Susan Meñez Aspera ◽  
Mary Clare Sison Escaño ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai
Keyword(s):  
First Principles ◽  
Mechanistic Study ◽  
Methane Reforming ◽  
First Principles Calculations ◽  
Steam Methane Reforming ◽  
Steam Methane

CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations

2012 ◽  
Vol 525-526 ◽  
pp. 87-91 ◽  
Author(s):  
Lyudmila V. Moskaleva ◽  
Volkmar Zielasek ◽  
Thorsten Klüner ◽  
Konstantin M. Neyman ◽  
Marcus Bäumer
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Mechanistic Study ◽  
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.

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