Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets: a DFT study

2019 ◽  
Vol 7 (9) ◽  
pp. 4771-4776 ◽  
Author(s):  
Chuangwei Liu ◽  
Qinye Li ◽  
Jie Zhang ◽  
Yonggang Jin ◽  
Douglas R. MacFarlane ◽  
...  
Keyword(s):  
First Principles ◽  
Dft Study ◽  
Reaction Energy ◽  
Energy Barriers ◽  
Boron Sheets

By first-principles computations, nitrogen becomes activated via distal pathway on the single Ru-atom-embedded two boron monolayers, exhibiting relatively low reaction energy barriers of 0.42 and 0.44 eV, respectively.

Water mediated oxygen activation in NH3 SCR reaction over a Cu-SAPO-34 catalyst: a first principles study

2019 ◽  
Vol 9 (5) ◽  
pp. 1309-1316 ◽  
Author(s):  
Lu Shi ◽  
Jie Zhang ◽  
Gurong Shen ◽  
Dequan Fan ◽  
Yanwei Wen ◽  
...  
Keyword(s):  
Low Temperature ◽  
First Principles ◽  
Oxygen Activation ◽  
Reaction Energy ◽  
Energy Barriers ◽  
First Principles Study ◽  
Nh3 Scr

H2O co-adsorbed with NH3 on Cu sites decreases the reaction energy barriers of O2 activation over Cu-SAPO-34 at low temperature.

scholarly journals First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37852-37857 ◽  
Author(s):  
Francesco Colonna ◽  
Christian Elsässer
Keyword(s):  
Ab Initio ◽  
Corrosion Protection ◽  
First Principles ◽  
Dft Study ◽  
Max Phase ◽  
Oxygen Absorption ◽  
Protection Potential ◽  
And Diffusion ◽  
Interstitial Hydrogen ◽  
Oxygen Atoms

We model hydrogen and oxygen absorption and diffusion in Ti2AlN via ab initio simulations to assess its corrosion protection potential.

scholarly journals Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu–O–Cu]2+motif relevant for Ni, Co, Fe, Ag, and Au?

2017 ◽  
Vol 7 (7) ◽  
pp. 1470-1477 ◽  
Author(s):  
Adam A. Arvidsson ◽  
Vladimir P. Zhdanov ◽  
Per-Anders Carlsson ◽  
Henrik Grönbeck ◽  
Anders Hellman
Keyword(s):  
First Principles ◽  
Kinetic Modelling ◽  
Methanol Conversion ◽  
Direct Conversion ◽  
Energy Landscapes ◽  
Reaction Energy ◽  
Conversion Of Methane

Reaction energy landscapes for the direct conversion of methane to methanol over ZSM-5 for Cu, Ni, Co and Fe dimer sites.

A comparative DFT study of the oxidation of Al crystals and nanoparticles

2021 ◽  
Author(s):  
Pengqi Hai ◽  
Chao Wu
Keyword(s):  
First Principles ◽  
Dft Study ◽  
First Principles Calculations ◽  
Al Nanoparticles

The thermodynamic and kinetic behaviors of O atoms on/in different Al nanoparticles (ANPs) and Al crystals have been systematically studied using first-principles calculations. The O adsorption strength on clean Al...

scholarly journals DFT Investigation of Hydrogen Atom Abstraction from NHC-Boranes by Methyl, Ethyl and Cyanomethyl Radicals—Composition and Correlation Analysis of Kinetic Barriers

Molecules ◽  
2020 ◽  
Vol 25 (19) ◽  
pp. 4509
Author(s):  
Hong-jie Qu ◽  
Lang Yuan ◽  
Cai-xin Jia ◽  
Hai-tao Yu ◽  
Hui Xu
Keyword(s):  
Free Energy ◽  
Hydrogen Atom ◽  
Gibbs Free Energy ◽  
Density Functional ◽  
Vibrational Energy ◽  
Hydrogen Atom Abstraction ◽  
Reaction Energy ◽  
Energy Barriers ◽  
Energy Correction ◽  
Kinetic Barriers

Understanding the hydrogen atom abstraction (HAA) reactions of N-heterocyclic carbene (NHC)-boranes is essential for extending the practical applications of boron chemistry. In this study, density functional theory (DFT) computations were performed for the HAA reactions of a series of NHC-boranes attacked by •CH2CN, Me• and Et• radicals. Using the computed data, we investigated the correlations of the activation and free energy barriers with their components, including the intrinsic barrier, the thermal contribution of the thermodynamic reaction energy to the kinetic barriers, the activation Gibbs free energy correction and the activation zero-point vibrational energy correction. Furthermore, to describe the dependence of the activation and free energy barriers on the thermodynamic reaction energy or reaction Gibbs free energy, we used a three-variable linear model, which was demonstrated to be more precise than the two-variable Evans–Polanyi linear free energy model and more succinct than the three-variable Marcus-theory-based nonlinear HAA model. The present work provides not only a more thorough understanding of the compositions of the barriers to the HAA reactions of NHC-boranes and the HAA reactivities of the substrates but also fresh insights into the suitability of various models for describing the relationships between the kinetic and thermodynamic physical quantities.

scholarly journals Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles

2019 ◽  
Vol 21 (24) ◽  
pp. 12859-12871 ◽  
Author(s):  
Yang Li ◽  
Jie Yang ◽  
Yi-An Zhu ◽  
Zhi-Jun Sui ◽  
Xing-Gui Zhou ◽  
...  
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Dft Study ◽  
Surface Phase ◽  
Oxygen Gas

A DFT study of surface phase diagrams of La-based perovskites in equilibrium with oxygen gas.

scholarly journals Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study

ACS Omega ◽  
2019 ◽  
Vol 4 (11) ◽  
pp. 14369-14377
Author(s):  
Camila R. Ferreira ◽  
Sandra H. Pulcinelli ◽  
Luisa Scolfaro ◽  
Pablo D. Borges
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dft Study ◽  
Sodium Montmorillonite ◽  
Montmorillonite Clays ◽  
Structural And Electronic Properties ◽  
Iron Doped
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