Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges

The Journal of Chemical Physics, Journal Year: 2022, Volume and Issue: 156(12)

Published: March 2, 2022

Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based calculations are rapidly becoming the gold-standard computational framework for bridging gap between wide range of length scales and time over which heterogeneous catalysis unfolds. 1p-KMC provide accurate insights into reactions surfaces, a vital step toward rational design novel catalysts. In this Perspective, we briefly outline basic principles, challenges, successful applications, as well future directions opportunities promising ever more popular kinetic modeling approach.

Language: Английский

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Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

Catalysis Science & Technology, Journal Year: 2021, Volume and Issue: 12(1), P. 12 - 37

Published: Oct. 12, 2021

Enhanced sampling ab initio simulations enable to study chemical phenomena in catalytic systems including thermal effects & anharmonicity, collective dynamics describing enthalpic entropic contributions, which can significantly impact on reaction free energy landscapes.

Language: Английский

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Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis

Physical Chemistry Chemical Physics, Journal Year: 2021, Volume and Issue: 23(19), P. 11155 - 11179

Published: Jan. 1, 2021

Machine learning algorithms can facilitate the reaction prediction in heterogeneous catalysis.

Language: Английский

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Quo vadis multiscale modeling in reaction engineering? – A perspective

Process Safety and Environmental Protection, Journal Year: 2022, Volume and Issue: 184, P. 39 - 58

Published: May 27, 2022

Language: Английский

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Light alloying element-regulated noble metal catalysts for energy-related applications

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION), Journal Year: 2022, Volume and Issue: 43(3), P. 611 - 635

Published: Feb. 2, 2022

Language: Английский

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