scholarly journals Complete Reaction Cycle for Methane-to-Methanol Conversion over Cu-SSZ-13: First-Principles Calculations and Microkinetic Modeling

2021 ◽  
Author(s):  
Unni Engedahl ◽  
Astrid Boje ◽  
Henrik Ström ◽  
Henrik Grönbeck ◽  
Anders Hellman
Keyword(s):  
First Principles ◽  
Methanol Conversion ◽  
First Principles Calculations ◽  
Microkinetic Modeling ◽  
Reaction Cycle ◽  
Complete Reaction

Direct Methane-to-Methanol Conversion:  Insight from First-Principles Calculations

2007 ◽  
Vol 111 (45) ◽  
pp. 17015-17019 ◽  
Author(s):  
Guido Fratesi ◽  
Paola Gava ◽  
Stefano de Gironcoli
Keyword(s):  
First Principles ◽  
Methanol Conversion ◽  
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.

FIRST--PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB2 TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY

2010 ◽  
Vol 2010 (1) ◽  
pp. 97-103 ◽  
Author(s):  
Dianwu ZHOU ◽  
Shaohua XU ◽  
Fuquan ZHANG ◽  
Ping PENG ◽  
Jinshui LIU
Keyword(s):  
Magnesium Alloy ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations

First-principles calculations of the local magnetic properties of face-centred cubic disordered Fe-Pd alloys

1993 ◽  
Vol 5 (30) ◽  
pp. 5343-5352 ◽  
Author(s):  
Cai-Jian Wang ◽  
Luo He-Lie ◽  
Zeng Zhi ◽  
Zheng-Qing-Qi
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations

Composition optimization for Al-Zn-Mg-Cu alloys based on thermodynamics and first-principles calculations

2021 ◽  
pp. 113293
Author(s):  
Chao Zhang ◽  
Yangjie Wan ◽  
Wenjun Zou ◽  
Xin Shang ◽  
Yingbo Zhang
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Cu Alloys ◽  
Composition Optimization

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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