What Changes on the Inverse Catalyst? Insights from CO Oxidation on Au-Supported Ceria Nanoparticles Using Ab Initio Molecular Dynamics

ACS Catalysis ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 3164-3174
Author(s):  
Yong Li ◽  
Shikun Li ◽  
Marcus Bäumer ◽  
Elena A. Ivanova-Shor ◽  
Lyudmila V. Moskaleva
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Co Oxidation ◽  
Ab Initio Molecular Dynamics ◽  
Ceria Nanoparticles ◽  
Inverse Catalyst

scholarly journals What Changes on the Inverse Catalyst? Insight From CO Oxidation on Au-Supported Ceria Nanoparticles Using Ab Initio Molecular Dynamics

2019 ◽  
Author(s):  
Yong Li ◽  
Shikun Li ◽  
Marcus Bäumer ◽  
Lyudmila V. Moskaleva
Keyword(s):  
Ab Initio ◽  
Co Oxidation ◽  
Au Nanoparticles ◽  
Ab Initio Molecular Dynamics ◽  
Simulation Studies ◽  
Oxidation Reactions ◽  
Oxide Interfaces ◽  
Improved Stability ◽  
Reducible Oxides ◽  
Inverse Catalyst

Oxidation reactions catalyzed by Au nanoparticles supported on reducible oxides have been widely studied both experimentally and theoretically, whereas <i>inverse catalysts</i>, in which oxide nanoparticles are supported on metal surfaces, received considerably less attention. In both systems catalytic activity at metal – oxide interfaces can arise not only from each material contributing its functionality, but also from their interactions creating properties beyond the sum of individual components. Inverse catalysts may retain the synergy between the metal and oxide functionalities, while offering further specific advantages, e.g. a possibility to have better control over interfacial sites or to yield improved stability, activity, and selectivity. Our work provides the mechanism of O atom/vacancy diffusion-assisted Mars-van-Krevelen CO oxidation on gold-supported ceria nanoparticle through state-of-the-art ab initio molecular dynamic simulation studies.

scholarly journals What Changes on the Inverse Catalyst? Insight From CO Oxidation on Au-Supported Ceria Nanoparticles Using Ab Initio Molecular Dynamics

2019 ◽  
Author(s):  
Yong Li ◽  
Shikun Li ◽  
Marcus Bäumer ◽  
Lyudmila V. Moskaleva
Keyword(s):  
Ab Initio ◽  
Co Oxidation ◽  
Au Nanoparticles ◽  
Ab Initio Molecular Dynamics ◽  
Simulation Studies ◽  
Oxidation Reactions ◽  
Oxide Interfaces ◽  
Improved Stability ◽  
Reducible Oxides ◽  
Inverse Catalyst

Oxidation reactions catalyzed by Au nanoparticles supported on reducible oxides have been widely studied both experimentally and theoretically, whereas <i>inverse catalysts</i>, in which oxide nanoparticles are supported on metal surfaces, received considerably less attention. In both systems catalytic activity at metal – oxide interfaces can arise not only from each material contributing its functionality, but also from their interactions creating properties beyond the sum of individual components. Inverse catalysts may retain the synergy between the metal and oxide functionalities, while offering further specific advantages, e.g. a possibility to have better control over interfacial sites or to yield improved stability, activity, and selectivity. Our work provides the mechanism of O atom/vacancy diffusion-assisted Mars-van-Krevelen CO oxidation on gold-supported ceria nanoparticle through state-of-the-art ab initio molecular dynamic simulation studies.

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

scholarly journals A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

2021 ◽  
Vol 22 (9) ◽  
pp. 4378
Author(s):  
Anna Helena Mazurek ◽  
Łukasz Szeleszczuk ◽  
Dariusz Maciej Pisklak
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Small Amplitude ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Mechanical ◽  
Time Step ◽  
Noticeable Effect ◽  
Nmr Parameters ◽  
Mechanical Methods ◽  
Simulation Time

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations.

scholarly journals Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

ACS Omega ◽  
2021 ◽  
Author(s):  
Khagendra Baral ◽  
Saro San ◽  
Ridwan Sakidja ◽  
Adrien Couet ◽  
Kumar Sridharan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Dependent ◽  
Temperature Dependent Properties
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