Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems

Järvi, Tommi T.; Duin, Adri C. T. van; Nordlund, K.; Goddard, William A.

doi:10.1021/jp201496x

Cited by 84 publications

(111 citation statements)

References 60 publications

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“…The ReaxFF was originally proposed for hydrocarbons 30 and has been extended to model many systems. [31][32][33][34][35][36][37] More recently, it succeeded in accounting for the CNT growth mechanism on Ni. [38][39][40] In this work, the Pt/C ReaxFF parameters employed were optimized by using DFT calculations with the Perdew-Burke-Ernzerhof (PBE)…”

Section: Reaxffmentioning

confidence: 99%

Evolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Study

Cheng

Zhu

Chen³

et al. 2014

J. Phys. Chem. C

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Molecular dynamics simulations based on a bond-order force field (ReaxFF) have been performed to examine the structural evolution of fishbone-type carbon nanofiber-supported Pt nanoparticles, with particle size ranging from 5.6 Å to 30.7 Å.Calculated results indicate that upon adsorption the distribution of first-shell Pt-Pt coordination number and radial distribution function change significantly in Pt nanoparticles up to 2 nm in size, and the restructuring degree of the Pt nanoparticles decreases with particle size, which is attributed both to the reduced binding energy per Pt atom bonded to the support and to the increased cohesive energy of the Pt nanoparticles. In the Pt 10 particle, the majority of the Pt atoms are detached from the metal particle, leading to atomic adsorption of single Pt atoms on the support. As the Pt particle size is increased to ~3 nm, however, the crystalline degree of Pt nanoparticles is even higher than that of the corresponding isolated ones because the strong metal-support interaction has a positive effect on the crystalline degree of the upper part of Pt nanoparticles. Two surface properties of the Pt nanoparticles, namely, Pt dispersion and surface first-shell Pt-Pt coordination number, are then computed and found to decrease and increase, respectively, with particle size. Thus, on-purpose control of particle size (and hence the metal-metal and metal-support interaction) is of crucial importance to tune the superficial structures of supported active metal particles, which eventually determine the adsorption and catalytic properties of catalysts.

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Section: Reaxffmentioning

confidence: 99%

Evolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Study

Cheng

Zhu

Chen³

et al. 2014

J. Phys. Chem. C

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“…This methodology has proven to be efficient and sound because it relies on both quantum calculations and experimental data (which were included in the training sets) and on features, such as polarizable charges, continuous energy definition, bond breaking, formation, etc., that enable it to outline the properties of hierarchical materials as accurately as quantum chemistry methods and refined experimental techniques. Moreover, ReaxFF parametrization of gold nanoparticles and their interactions with various types of systems was already tested in a number of previous investigations [30][31][32] and recently improved to simulate the spectroscopic properties of para-nitro-aniline (pNA) on different facets of variously sized AuNPs, 33 in connection with the hybrid quantum mechanics/ capacitance molecular mechanics (QM/CMM) method. [34][35][36][37] Computational details…”

Section: Introductionmentioning

confidence: 99%

Decoration of gold nanoparticles with cysteine in solution: reactive molecular dynamics simulations

2016

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The dynamics of gold nanoparticle functionalization by means of adsorption of cysteine molecules in water solution is simulated through classical reactive molecular dynamics simulations based on an accurately parametrized force field. The adsorption modes of the molecules are characterized in detail disclosing the nature of the cysteine-gold interactions and the stability of the final material. The simulation results agree satisfactorily with recent experimental and theoretical data and confirm previous findings for a similar system. The covalent attachments of the molecules to the gold support are all slow physisorptions followed by fast chemisorptions. However, a great variety of binding arrangements can be observed. Interactions with the adsorbate caused surface modulations in terms of adatoms and dislocations which contributed to strengthen the cysteine adsorption.

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“…34 These successes are the basis for the wide-spread adoption of EEM as a polarizable force field (PFF) used in high-throughput in-silico screening 35 and in molecular mechanics force fields. 9,13,15,20,21,[24][25][26]31,[36][37][38] Besides its practical utility, EEM is also of fundamental importance because it explains the molecular charge distribution with just a few simple equations and a set of transferable parameters.…”

Section: Introductionmentioning

confidence: 99%