The surface stability and equilibrium crystal morphology of Ni2P nanoparticles and nanowires from an ab initio atomistic thermodynamic approach

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10325130" target="_blank" >RIV/00216208:11310/16:10325130 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1039/c6ce00584e" target="_blank" >http://dx.doi.org/10.1039/c6ce00584e</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c6ce00584e" target="_blank" >10.1039/c6ce00584e</a>

Result language

angličtina

Original language name

The surface stability and equilibrium crystal morphology of Ni2P nanoparticles and nanowires from an ab initio atomistic thermodynamic approach

Original language description

Knowledge of the equilibrium crystal shape and structure of the exposed surfaces of nickel phosphide (Ni2P) nanostructures is essential for understanding and control of their catalytic performance. Ab initio atomistic thermodynamics was used to investigate computationally the effects of the experimental conditions (temperature, pressure, and chemical potentials) on the relative stabilities of low-Miller index surfaces and on the equilibrium crystal morphology of Ni2P nanoparticles and nanowires. The P-covered (0001)-Ni3P2 (denoted as (0001)-A-P) surface was found to be the most stable surface at a considerably wide range of chemical potentials, whereas the (0001)-A, (10 (1) over bar1)-Ni/P and (10 (1) over bar2)-Ni/P surfaces are the thermodynamically most favored phases just in narrow chemical potential regions. The theoretical equilibrium shapes and structures of the Ni2P nanoparticles and nanowires were obtained based on the Wulff construction at various chemical potentials. The morphology of the surfaces of the Ni2P nanoparticles and nanowires does depend on the chemical potential; thus, it can be tailored for particular applications by a suitable choice of experimental conditions. The (0001), (10 (1) over bar0) and (10 (1) over bar1) side facets dominate the nanoparticle surface in a wide range of chemical potentials but other side facets can also appear at particular ranges of chemical potentials. Results reported herein give new insight into the Ni2P nanoparticle morphology showing how it depends on the experimental conditions; this information can help to tailor the surface and shape of Ni2P nanoparticles for specific applications, e.g., in catalysis.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

CrystEngComm

ISSN

1466-8033

e-ISSN

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Volume of the periodical

18

Issue of the periodical within the volume

21

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

3808-3818

UT code for WoS article

000377085700008

EID of the result in the Scopus database

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