High-index-faceted platinum nanoparticles: insights into structural and thermal stabilities and shape evolution from atomistic simulations

Zeng, Xiang-Ming; Huang, Rao; Shao, Guifang; Ye, Wen; Sun, Shi‐Gang

doi:10.1039/c4ta01731e

Cited by 29 publications

(19 citation statements)

References 59 publications

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“…In the design of electrocatalysts, catalysts that possess stable shapes may not be structurally or thermally stable . Here, spherical particles possess better shape stability for different planes, and for polyhedra particles, shape stability is essentially determined by the average coordination number of surface atoms and their distribution . Furthermore, a breakthrough was made by Lu and Cheng’ team in the understanding and control of crystal facets to dramatically increase the ratio of {001} to {101} in anatase TiO 2 , in which metal oxides with variable compositions and crystallographic structures of {101}, {001}, and {010} facets and (α, β, γ) exhibit different activation barriers for O 2 desorption (Figure ).…”

Section: Approaches To Enhancing the Activitymentioning

confidence: 99%

A review of transition metal‐based bifunctional oxygen electrocatalysts

Ibrahim

Tsai

Chala

et al. 2019

J Chinese Chemical Soc

104

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Electrochemical energy storage and conversion devices play a key role in the development of clean, sustainable, and efficient energy systems to meet the sustainable growth of our society. However, challenging issues including the sluggish kinetics of oxygen electrode reactions involving the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) are present, limiting the implementation of devices such as metal‐air batteries, water electrolyzers, and regenerative fuel cells. In this review, various monometallic and bimetallic transition metal oxides (TMOs) and hydroxides are summarized in terms of their application for ORR/OER, in which the merits and demerits of various precious metal and carbon‐based metal oxide materials are discussed, with requirements for better electrocatalysts and catalyst support being introduced as well. Following this, different approaches to improve catalytic activity such as the introduction of doping and defects, the manipulation of crystal facets, and the engineering of supports, compositions, and morphologies are summarized in which TMOs with improved ORR/OER catalytic activities can be synthesized, further improving the speed, stability, and polarization of electrochemical energy storage and conversion devices. Finally, perspectives into the improvement of performance and the better understanding of ORR/OER mechanisms for bifunctional electrocatalysts using in situ spectroscopic techniques and density functional theory calculations are also discussed.

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Section: Approaches To Enhancing the Activitymentioning

confidence: 99%

A review of transition metal‐based bifunctional oxygen electrocatalysts

Ibrahim

Tsai

Chala

et al. 2019

J Chinese Chemical Soc

104

View full text Add to dashboard Cite

show abstract

“…Despite these detailed computational studies of metal surfaces, there remains a need for a systematic and uniform study of the importance of choice of functional and simulation parameters when modelling both low and high index surfaces of densely packed FCC and HCP metals, as commonly applied to catalytic chemistry, in order to identify how the choice of DF and numerical settings can impact the validity of these simulations. In the context of catalysis, high index surfaces are particularly important as they can exhibit high activity 16 when used as catalysts in fuel cells, petrochemical reforming and automotive catalytic converters, due to the higher density of low coordinated sites; and metal catalysts with high-index planes can display enhanced activity relative to close-packed low-index facets such as (111), (110) and (100) planes, such as for Pt. 17 High-index facets and high surface-energy nanocrystals also have wider applications such as in drug treatment, sensing and optics, 18 stimulating further attention for both simulation and experiment.…”

Section: Introductionmentioning

confidence: 99%

A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces

Kabalan

Kowalec

Catlow

et al. 2021

Preprint

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We report a detailed Density Functional Theory (DFT) based investigation of the structure and stability of bulk and surface structures for the Group 10-12 elements Pd, Cu and Zn, considering the effect of the choice of exchange-correlation density functionals and computation parameters. For the initial bulk structures, the lattice parameter and cohesive energy are calculated, which are then augmented by calculation of surface energies and work functions for the lower-index surfaces. Of the 22 density functionals considered, we highlight the mBEEF density functional as providing the best overall agreement with experimental data. The optimal density functional choice is applied to the study of higher index surfaces for the three metals, and Wulff constructions performed for nanoparticles with a radius of 11nm, commensurate with nanoparticle sizes commonly employed in catalytic chemistry.

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“…In recent years, many experimental investigations have been carried out to synthesize and characterize different kinds of core/shell structures such as ZnO/ZnS [13], ZnO/CdS, [14] GaN/GaP, ZnO/TiO2 [15,16], CdSe/CdS [17,18], PbSe/CdSe [19,20], ZnS/CdS [21][22][23][24][25], CdS/ZnS [21,26,27], Ge/Si [28]. Both the classical molecular dynamics (MD) and density functional theory (DFT) methods have been used extensively to study the electronic [29][30][31][32][33][34][35], optical [29,36] and thermal [37][38][39][40][41][42][43][44][45][46][47][48] properties of the core/shell nanostructures. In contrast, mechanical properties of the core/shell nanostructures have so far not been investigated in details.…”

Section: Introductionmentioning

confidence: 99%

Tunable mechanical and thermal properties of ZnS/CdS core/shell nanowires

2015

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Using all atom molecular dynamics (MD) simulations, we have studied the mechanical properties of ZnS/CdS core/shell nanowires. Our results show that the coating of a few atomic layer CdS shell on the ZnS nanowire leads to a significant change in the stiffness of the core/shell nanowires compared to the stiffness of pure ZnS nanowires. The binding energy between the core and shell region decreases due to the lattice mismatch at the core-shell interface. This reduction in binding energy plays an important role in determining the stiffness of a core/shell nanowire. We have also investigated the effects of the shell on the thermal conductivity and melting behavior of the nanowires.

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High-index-faceted platinum nanoparticles: insights into structural and thermal stabilities and shape evolution from atomistic simulations

Abstract: Atomistic simulations are used to investigate the structural, thermal and shape stabilities of Pt nanoparticles with high-index facets.

Cited by 29 publications

References 59 publications

A review of transition metal‐based bifunctional oxygen electrocatalysts

A review of transition metal‐based bifunctional oxygen electrocatalysts

A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces

Tunable mechanical and thermal properties of ZnS/CdS core/shell nanowires

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