First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment

The atomic morphology change in the NiCr alloy surface induced by fluorine-chemisorption was investigated by the ab initio atomistic thermodynamic method to elucidate early-stage corrosion processes of nickel-based alloys in strong oxidizing environment.

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Ab initio thermodynamic study of the SnO2(110) surface in an O2 and NO environment: a fundamental understanding of the gas sensing mechanism for NO and NO2

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05433a ◽

2016 ◽

Vol 18 (46) ◽

pp. 31566-31578 ◽

Cited By ~ 7

Author(s):

Song-Nam Hong ◽

Yun-Hyok Kye ◽

Chol-Jun Yu ◽

Un-Gi Jong ◽

Gum-Chol Ri ◽

...

Keyword(s):

Phase Diagram ◽

Ab Initio ◽

Gas Sensing ◽

Thermodynamic Study ◽

Thermodynamic Method ◽

Sensing Mechanism ◽

Fundamental Understanding ◽

Gas Environment

We determine the phase diagram of the SnO2(110) surface in contact with an O2 and NO gas environment by means of an ab initio thermodynamic method.

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Early-stage formation of (hydr)oxo bridges in transition-metal catalysts for photosynthetic processes

Catalysis Science & Technology ◽

10.1039/d0cy02227f ◽

2021 ◽

Author(s):

Shin Nakamura ◽

Matteo Capone ◽

Giuseppe Mattioli ◽

Leonardo Guidoni

Keyword(s):

Transition Metal ◽

Aqueous Solutions ◽

Ab Initio ◽

Early Stage ◽

Metal Catalysts ◽

Transition Metal Catalysts ◽

Electrochemical Potential ◽

Ab Initio Simulations

Water-oxidizing metal-(hydr)oxo catalyst films can be generally deposited and activated by applying a positive electrochemical potential to suitable starting aqueous solutions. Here, we used ab initio simulations based on density...

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Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential

Zeitschrift für Physikalische Chemie ◽

10.1515/zpch-2015-0711 ◽

2016 ◽

Vol 230 (5-7) ◽

Cited By ~ 1

Author(s):

Amina Cherifi ◽

Dalila Mesri ◽

Amina Amar ◽

Souraya Laksari ◽

Adlane Sayede ◽

...

Keyword(s):

Ab Initio ◽

First Principle

AbstractWe report first principle study of Nowotny Chimney Ladder silicide Os

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Ab Initio Quantum Mechanical Charge Field Molecular Dynamics—A Nonparametrized First-Principle Approach to Liquids and Solutions

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59007-5 ◽

2010 ◽

pp. 213-246 ◽

Cited By ~ 63

Author(s):

Thomas S. Hofer ◽

Andreas B. Pribil ◽

Bernhard R. Randolf ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Quantum Mechanical ◽

First Principle ◽

Charge Field ◽

Mechanical Charge

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Classical versus ab initio structural relaxation: electronic excitations and optical properties of Ge nanocrystals embedded in a SiC matrix

MRS Proceedings ◽

10.1557/proc-832-f7.4 ◽

2004 ◽

Vol 832 ◽

Author(s):

Giancarlo Cappellini ◽

H.-Ch. Weissker ◽

D. De Salvator ◽

J. Furthmüller ◽

F. Bechstedt ◽

...

Keyword(s):

Molecular Dynamics ◽

Optical Properties ◽

Ab Initio ◽

First Principles ◽

Electronic Excitation ◽

First Principle ◽

Electronic Excitations ◽

Combined Method ◽

Classical Molecular Dynamics ◽

Ge Nanocrystals

ABSTRACTWe discuss and test a combined method to efficiently perform ground- and excited-state calculations for relaxed structures using both a quantum first-principles approach and a classical molecular-dynamics scheme. We apply this method to calculate the ground state, the optical properties, and the electronic excitations of Ge nanoparticles embedded in a cubic SiC matrix. Classical molecular dynamics is used to relax the large-supercell system. First-principles quantum techniques are then used to calculate the electronic structure and, in turn, the electronic excitation and optical properties. The proposed procedure is tested with data resulting from a full first-principles scheme. The agreement is quantitatively discussed between the results after the two computational paths with respect to the structure, the optical properties, and the electronic excitations. The combined method is shown to be applicable to embedded nanocrystals in large simulation cells for which the first-principle treatment of the ionic relaxation is presently out of reach, whereas the electronic, optical and excitation properties can already be obtained ab initio. The errors incurred from the relaxed structure are found to be non-negligible but controllable.

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Trimethyl-phosphite dissociative adsorption on iron by combined first-principle calculations and XPS experiments

RSC Advances ◽

10.1039/c5ra14446a ◽

2015 ◽

Vol 5 (122) ◽

pp. 101162-101168 ◽

Cited By ~ 16

Author(s):

M. C. Righi ◽

S. Loehlé ◽

M. I. de Barros Bouchet ◽

D. Philippon ◽

J. M. Martin

Keyword(s):

Ab Initio ◽

Dissociative Adsorption ◽

Trimethyl Phosphite ◽

First Principle ◽

First Principle Calculations

The reaction of trimethyl-phosphite, TMPi, with a clean Fe(110) surface has been investigated by ab initio calculations.

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High Temperature Stability of BaZrO3 : An Ab Initio Thermodynamic Study

physica status solidi (b) ◽

10.1002/pssb.201700398 ◽

2017 ◽

Vol 255 (3) ◽

pp. 1700398 ◽

Cited By ~ 1

Author(s):

Nadarajan Raja ◽

Deveraj Murali ◽

Matthias Posselt ◽

Satyavolu Venkata Maruthi Satyanarayana

Keyword(s):

High Temperature ◽

Ab Initio ◽

Temperature Stability ◽

Thermodynamic Study ◽

High Temperature Stability

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Band engineering and charge separation in the Mo1−xWxS2/TiO2heterostructure by alloying: first principle prediction

RSC Advances ◽

10.1039/c5ra00330j ◽

2015 ◽

Vol 5 (36) ◽

pp. 28460-28466 ◽

Cited By ~ 14

Author(s):

M. Faraji ◽

M. Sabzali ◽

S. Yousefzadeh ◽

N. Sarikhani ◽

A. Ziashahabi ◽

...

Keyword(s):

Boundary Conditions ◽

Ab Initio ◽

Electronic Properties ◽

Charge Separation ◽

Density Functional Calculations ◽

Density Functional ◽

Periodic Boundary ◽

Periodic Boundary Conditions ◽

First Principle ◽

Band Engineering

The composition dependent electronic properties of the Mo1−xWxS2monolayer deposited over a TiO2(110) substrate were investigated based onab initiodensity functional calculations by applying periodic boundary conditions.

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