Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations | Sciact - CRIS-system of Boreskov Institute of Catalysis

Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations Full article

Journal

The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455

Output data

Year: 2017, Volume: 121, Number: 32, Pages: 17371-17377 Pages count : 7 DOI: 10.1021/acs.jpcc.7b05580

Tags

Atoms; Density functional theory; Metal nanoparticles; Nanoparticles; Palladium; Platinum

Authors

Laletina Svetlana S. ¹ , Mamatkulov Mikhail ² , Shor Elena A. ¹ , Kaichev Vasily V. ² , Genest Alexander ³ , Yudanov Ilya V. ^1,2 , Rösch Notker ^3,4

Affiliations

1	Federal Research Center “Krasnoyarsk Scientific Center SB RAS”, Institute of Chemistry and Chemical Technology of the Siberian Branch of Russian Academy of Sciences (SB RAS), 660036 Krasnoyarsk, Russia
2	Boreskov Institute of Catalysis SB RAS, 630090 Novosibirsk, Russia
3	Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, Connexis #16-16, Singapore 138632, Singapore
4	Department Chemie and Catalysis Research Center, Technische Universitat Munchen, 85747 Garching, Germany

Funding (3)

1	Russian Foundation for Basic Research	15-33-50437
2	Federal Agency for Scientific Organizations	0303-2016-0001
3	Russian Foundation for Basic Research	16-33-00578

With density functional calculations, we studied the size dependence of adsorption properties of metal nanoparticles (NPs) via the example of CO as a probe on Ptn clusters with n = 38–260 atoms. For the largest NPs considered, the calculated adsorption energies lie below the corresponding value for the (ideal) infinite surface Pt(111). For clusters of 38–116 atoms, we calculated a sharp increase of the adsorption energy with decreasing cluster size. These opposite trends meet in an intermediate size range, for clusters of about 200 atoms, yielding the lowest adsorption energies. These computational results suggest that a nanosized transition to a pronounced higher adsorption activity occurs for Pt NPs at notably larger nuclearities than for Pd NPs. We analyze the results by invoking the concept of generalized coordination numbers, adapted to the second-order level.

Laletina S.S. , Mamatkulov M. , Shor E.A. , Kaichev V.V. , Genest A. , Yudanov I.V. , Rösch N.
Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations
The Journal of Physical Chemistry C. 2017. V.121. N32. P.17371-17377. DOI: 10.1021/acs.jpcc.7b05580 WOS Scopus РИНЦ AN OpenAlex

Published online:	Aug 8, 2017
Submitted:	Aug 15, 2017
Published print:	Aug 17, 2017
Accepted:	Sep 19, 2017

Web of science:	WOS:000408179500039
Scopus:	2-s2.0-85027684539
Elibrary:	31050771
Chemical Abstracts:	2017:1237153
OpenAlex:	W2737300799

DB	Citing
Web of science	40
Scopus	42
Elibrary	44
OpenAlex	42