DFT calculations on subnanometric metal catalysts: a short review on new supported materials

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Abstract

Metal clusters have been used in catalysis for a long time, even in industrial production protocols, and a large number of theoretical and experimental studies aimed at characterizing their structure and reactivity, either when supported or not, are already present in the literature. Nevertheless, in the last years the advances made in the control of the synthesis and stabilization of subnanometric clusters promoted a renewed interest in the field. The shape and size of sub-nanometer clusters are crucial in determining their catalytic activity and selectivity. Moreover, if supported, subnanometric clusters could be highly influenced by the interactions with the support that could affect geometric and electronic properties of the catalyst. These effects also present in the case of metal nanoparticles assume an even more prominent role in the “subnano world.” DFT-based simulations are nowadays essential in elucidating and unraveling reaction mechanisms. The outstanding position of this corner of science will be highlighted through a selected number of examples present in the literature, concerning the growth and reactivity of subnanometric supported metal catalysts.
Lingua originaleEnglish
pagine (da-a)59-66
Numero di pagine8
RivistaTheoretical Chemistry Accounts
Volume137
Stato di pubblicazionePublished - 2018

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cita questo

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title = "DFT calculations on subnanometric metal catalysts: a short review on new supported materials",
abstract = "Metal clusters have been used in catalysis for a long time, even in industrial production protocols, and a large number of theoretical and experimental studies aimed at characterizing their structure and reactivity, either when supported or not, are already present in the literature. Nevertheless, in the last years the advances made in the control of the synthesis and stabilization of subnanometric clusters promoted a renewed interest in the field. The shape and size of sub-nanometer clusters are crucial in determining their catalytic activity and selectivity. Moreover, if supported, subnanometric clusters could be highly influenced by the interactions with the support that could affect geometric and electronic properties of the catalyst. These effects also present in the case of metal nanoparticles assume an even more prominent role in the “subnano world.” DFT-based simulations are nowadays essential in elucidating and unraveling reaction mechanisms. The outstanding position of this corner of science will be highlighted through a selected number of examples present in the literature, concerning the growth and reactivity of subnanometric supported metal catalysts.",
keywords = "DFT calculations; Heterogeneous catalysis; Subnanometric metal clusters; Physical and Theoretical Chemistry",
author = "Dario Duca and Antonio Prestianni and Remedios Cortese and Roberto Schimmenti",
year = "2018",
language = "English",
volume = "137",
pages = "59--66",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",

}

TY - JOUR

T1 - DFT calculations on subnanometric metal catalysts: a short review on new supported materials

AU - Duca, Dario

AU - Prestianni, Antonio

AU - Cortese, Remedios

AU - Schimmenti, Roberto

PY - 2018

Y1 - 2018

N2 - Metal clusters have been used in catalysis for a long time, even in industrial production protocols, and a large number of theoretical and experimental studies aimed at characterizing their structure and reactivity, either when supported or not, are already present in the literature. Nevertheless, in the last years the advances made in the control of the synthesis and stabilization of subnanometric clusters promoted a renewed interest in the field. The shape and size of sub-nanometer clusters are crucial in determining their catalytic activity and selectivity. Moreover, if supported, subnanometric clusters could be highly influenced by the interactions with the support that could affect geometric and electronic properties of the catalyst. These effects also present in the case of metal nanoparticles assume an even more prominent role in the “subnano world.” DFT-based simulations are nowadays essential in elucidating and unraveling reaction mechanisms. The outstanding position of this corner of science will be highlighted through a selected number of examples present in the literature, concerning the growth and reactivity of subnanometric supported metal catalysts.

AB - Metal clusters have been used in catalysis for a long time, even in industrial production protocols, and a large number of theoretical and experimental studies aimed at characterizing their structure and reactivity, either when supported or not, are already present in the literature. Nevertheless, in the last years the advances made in the control of the synthesis and stabilization of subnanometric clusters promoted a renewed interest in the field. The shape and size of sub-nanometer clusters are crucial in determining their catalytic activity and selectivity. Moreover, if supported, subnanometric clusters could be highly influenced by the interactions with the support that could affect geometric and electronic properties of the catalyst. These effects also present in the case of metal nanoparticles assume an even more prominent role in the “subnano world.” DFT-based simulations are nowadays essential in elucidating and unraveling reaction mechanisms. The outstanding position of this corner of science will be highlighted through a selected number of examples present in the literature, concerning the growth and reactivity of subnanometric supported metal catalysts.

KW - DFT calculations; Heterogeneous catalysis; Subnanometric metal clusters; Physical and Theoretical Chemistry

UR - http://hdl.handle.net/10447/332491

UR - http://link.springer-ny.com/link/service/journals/00214/index.htm

M3 - Article

VL - 137

SP - 59

EP - 66

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

ER -