4.5 Article

Machine learning molecular dynamics simulation of CO-driven formation of Cu clusters on the Cu(111) surface

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Atomic-Scale Mechanism of Platinum Catalyst Restructuring under a Pressure of Reactant Gas

Vaidish Sumaria et al.

Summary: It has been discovered that high CO coverage triggers the restructuring of Pt catalysts, forming atomic protrusions with low-coordination Pt atoms and sub-nano islands on the terraces. Machine-learning-accelerated first-principles atomistic simulations enable exploration of tens of thousands of configurations for CO-covered restructuring catalyst. These studies provide a new avenue for achieving atomic-scale understanding of the structural dynamics of more complex metal nanoparticle catalysts under reaction conditions.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)

Article Computer Science, Interdisciplinary Applications

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson et al.

Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Article Chemistry, Physical

The roles of CO and CO2 in high pressure methanol synthesis over Cu-based catalysts

Niels D. Nielsen et al.

Summary: Experiments showed that CO2 is more favorable for methanol synthesis on Cu catalyst compared to CO. At low conversion conditions, CO has inhibiting effects, but as conversion is increased, a beneficial role of CO is observed. CO's beneficial role mainly comes from its promotion of the water-gas shift reaction, which helps to reduce the inhibitory effect of water on Cu-based catalysts.

JOURNAL OF CATALYSIS (2021)

Article Chemistry, Physical

Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

Yu Xie et al.

Summary: A method is presented to significantly accelerate Gaussian process models for interatomic force fields by mapping forces and uncertainties onto low-dimensional features. This allows for automated active learning of models combining near-quantum accuracy, built-in uncertainty, and comparable evaluation cost to classical analytical models, capable of simulating millions of atoms. Large-scale molecular dynamics simulations of the stability of the stanene monolayer reveal an unusual phase transformation mechanism of 2D stanene.

NPJ COMPUTATIONAL MATERIALS (2021)

Review Chemistry, Multidisciplinary

Gaussian Process Regression for Materials and Molecules

Volker L. Deringer et al.

Summary: This paper introduces the application of Gaussian process regression machine learning in computational materials science and chemistry, focusing on the regression of atomistic properties, including the construction of interatomic potentials, force fields, and fitting of various quantities. Methodological aspects of reference data generation, representation, regression, and model validation are reviewed, along with a survey of applications in chemistry and materials science and an outline of future development vision.

CHEMICAL REVIEWS (2021)

Article Chemistry, Multidisciplinary

CO organization at ambient pressure on stepped Pt surfaces: first principles modeling accelerated by neural networks

Vaidish Sumaria et al.

Summary: Step and kink sites on Pt surfaces play a crucial role in determining the adsorption structure of CO under ambient conditions. Both the step structure and the arrangement of CO molecules on the step influence the organization of CO molecules on the lower terrace. Different types of steps lead to diverse adsorption configurations of CO on the terrace.

CHEMICAL SCIENCE (2021)

Review Chemistry, Multidisciplinary

Recent Advances in Carbon Dioxide Hydrogenation to Methanol via Heterogeneous Catalysis

Xiao Jiang et al.

CHEMICAL REVIEWS (2020)

Article Chemistry, Physical

Quantum ESPRESSO toward the exascale

Paolo Giannozzi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

Jonathan Vandermause et al.

NPJ COMPUTATIONAL MATERIALS (2020)

Article Multidisciplinary Sciences

Materials Cloud, a platform for open computational science

Leopold Talirz et al.

SCIENTIFIC DATA (2020)

Review Chemistry, Physical

Industrial and scientific directions of methanol catalyst development

Jens Sehested

JOURNAL OF CATALYSIS (2019)

Article Physics, Condensed Matter

Interaction of CO, O, and CO2 with Cu cluster supported on Cu(111): a density functional theory study

Allan Abraham B. Padama et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2019)

Article Chemistry, Physical

Roughening of Copper (100) at Elevated CO Pressure: Cu Adatom and Cluster Formation Enable CO Dissociation

Matteo Roiaz et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Multidisciplinary Sciences

CATALYSIS Active sites for CO2 hydrogenation to methanol on Cu/ZnO catalysts

Shyam Kattel et al.

SCIENCE (2017)

Article Physics, Multidisciplinary

Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks

T. Thonhauser et al.

PHYSICAL REVIEW LETTERS (2015)

Review Physics, Multidisciplinary

van der Waals forces in density functional theory: a review of the vdW-DF method

Kristian Berland et al.

REPORTS ON PROGRESS IN PHYSICS (2015)

Article Physics, Condensed Matter

Rationale for switching to nonlocal functionals in density functional theory

P. Lazic et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2012)

Article Physics, Condensed Matter

Structural evolution of amino acid crystals under stress from a non-empirical density functional

Riccardo Sabatini et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2012)

Article Materials Science, Multidisciplinary

Molecular adsorption on metal surfaces with van der Waals density functionals

Guo Li et al.

PHYSICAL REVIEW B (2012)

Article Multidisciplinary Sciences

The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts

Malte Behrens et al.

SCIENCE (2012)

Article Instruments & Instrumentation

An improved single crystal adsorption calorimeter for determining gas adsorption and reaction energies on complex model catalysts

Jan-Henrik Fischer-Wolfarth et al.

REVIEW OF SCIENTIFIC INSTRUMENTS (2011)

Article Materials Science, Multidisciplinary

Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool

Alexander Stukowski

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2010)

Article Materials Science, Multidisciplinary

Adsorption of n-butane on Cu(100), Cu(111), Au(111), and Pt(111): Van der Waals density-functional study

Kyuho Lee et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle

P. Lazic et al.

PHYSICAL REVIEW B (2010)

Article Physics, Condensed Matter

A density functional for sparse matter

D. C. Langreth et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Chemistry, Physical

Long-time scale molecular dynamics study of diffusion dynamics of small Cu clusters on Cu(111) surface

Jianyu Yang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

Article Materials Science, Multidisciplinary

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

T. Thonhauser et al.

PHYSICAL REVIEW B (2007)

Article Materials Science, Multidisciplinary

Energetics of CO on stepped and kinked Cu surfaces: A comparative theoretical study

Faisal Mehmood et al.

PHYSICAL REVIEW B (2006)

Review Chemistry, Physical

Step and island dynamics at solid/vacuum and solid/liquid interfaces

M Giesen

PROGRESS IN SURFACE SCIENCE (2001)

Article Chemistry, Physical

Determination of site specific adsorption energies of CO on copper

S Vollmer et al.

CATALYSIS LETTERS (2001)