The growth pattern of Pt(n) (n=1-6) clusters on pentagonal B2C monolayer support: A computational study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10419875" target="_blank" >RIV/00216208:11310/20:10419875 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ESi3UVTDxY" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ESi3UVTDxY</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.apsusc.2019.145076" target="_blank" >10.1016/j.apsusc.2019.145076</a>
Alternative languages
Result language
angličtina
Original language name
The growth pattern of Pt(n) (n=1-6) clusters on pentagonal B2C monolayer support: A computational study
Original language description
Using dispersion-corrected density functional theory (DFT-D), we systematically investigated the growth pattern of small platinum (Pt) clusters on pentagonal B2C (penta-B2C). Firstly we calculated the bonding energy of the single Pt atoms on (2x2), (3x3) and (4x4) penta-B2C supercells, and chose (3x3) penta-B2C for the subsequent simulations. Secondly we confirmed that the single Pt atom on penta-B2C is stable. And then we stepwise investigated the growth pattern of Pt clusters. The result indicates that the Pt(1), Pt(2) and Pt(4) clusters on penta-B2C are stable, and the single Pt atom on penta-B2C is the most stable structure. Based on the analysis of the electronic structure and the frontier molecular orbitals, the Pt(1), Pt(2) and Pt(4) clusters on penta-B2C have the potential to be used as the efficient catalysts.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Applied Surface Science
ISSN
0169-4332
e-ISSN
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Volume of the periodical
507
Issue of the periodical within the volume
March
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
145076
UT code for WoS article
000520021200079
EID of the result in the Scopus database
2-s2.0-85076631325