Interaction of silica-supported small silver clusters with molecular oxygen. A computational study

Aleksey M. Shor; Svetlana S. Laletina; Elena A. Ivanova Shor; Vladimir A. Nasluzov; Valery I. Bukhtiyarov; Notker Rösch

doi:10.1016/j.susc.2014.08.022

Interaction of silica-supported small silver clusters with molecular oxygen. A computational study

Aleksey M. Shor, Svetlana S. Laletina, Elena A. Ivanova Shor, Vladimir A. Nasluzov, Valery I. Bukhtiyarov, Notker Rösch

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

The effect of nonbridging oxygen centers (NBOs) of a silica surface on the interaction of O₂ with small Ag_n clusters (n = 3,4) has been studied computationally, using a scalar relativistic density functional method and embedding in an elastic polarizable environment described by molecular mechanics. Two types of O₂ adsorption, molecular and dissociative, were analyzed. The electrostatic interaction of the metal clusters with the silica surface stabilizes adsorbed oxygen species, particularly those obtained via dissociative adsorption. O₂ dissociation seems feasible on both silver clusters, Ag₃ and Ag₄, but relatively high activation barriers render O₂ dissociation less probable than O₂ desorption.

Original language	English
Pages (from-to)	265-272
Number of pages	8
Journal	Surface Science
Volume	630
DOIs	https://doi.org/10.1016/j.susc.2014.08.022
State	Published - Dec 2014

Keywords

Density functional calculations
Oxygen activation
Silica support
Silver clusters

Access to Document

10.1016/j.susc.2014.08.022

Cite this

@article{9ccef72fea54471abcb685033fe381ca,

title = "Interaction of silica-supported small silver clusters with molecular oxygen. A computational study",

abstract = "The effect of nonbridging oxygen centers (NBOs) of a silica surface on the interaction of O2 with small Agn clusters (n = 3,4) has been studied computationally, using a scalar relativistic density functional method and embedding in an elastic polarizable environment described by molecular mechanics. Two types of O2 adsorption, molecular and dissociative, were analyzed. The electrostatic interaction of the metal clusters with the silica surface stabilizes adsorbed oxygen species, particularly those obtained via dissociative adsorption. O2 dissociation seems feasible on both silver clusters, Ag3 and Ag4, but relatively high activation barriers render O2 dissociation less probable than O2 desorption.",

keywords = "Density functional calculations, Oxygen activation, Silica support, Silver clusters",

author = "Shor, {Aleksey M.} and Laletina, {Svetlana S.} and {Ivanova Shor}, {Elena A.} and Nasluzov, {Vladimir A.} and Bukhtiyarov, {Valery I.} and Notker R{\"o}sch",

note = "Publisher Copyright: {\textcopyright} 2014 Elsevier B.V.",

year = "2014",

month = dec,

doi = "10.1016/j.susc.2014.08.022",

language = "English",

volume = "630",

pages = "265--272",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Interaction of silica-supported small silver clusters with molecular oxygen. A computational study

AU - Shor, Aleksey M.

AU - Laletina, Svetlana S.

AU - Ivanova Shor, Elena A.

AU - Nasluzov, Vladimir A.

AU - Bukhtiyarov, Valery I.

AU - Rösch, Notker

PY - 2014/12

Y1 - 2014/12

N2 - The effect of nonbridging oxygen centers (NBOs) of a silica surface on the interaction of O2 with small Agn clusters (n = 3,4) has been studied computationally, using a scalar relativistic density functional method and embedding in an elastic polarizable environment described by molecular mechanics. Two types of O2 adsorption, molecular and dissociative, were analyzed. The electrostatic interaction of the metal clusters with the silica surface stabilizes adsorbed oxygen species, particularly those obtained via dissociative adsorption. O2 dissociation seems feasible on both silver clusters, Ag3 and Ag4, but relatively high activation barriers render O2 dissociation less probable than O2 desorption.

AB - The effect of nonbridging oxygen centers (NBOs) of a silica surface on the interaction of O2 with small Agn clusters (n = 3,4) has been studied computationally, using a scalar relativistic density functional method and embedding in an elastic polarizable environment described by molecular mechanics. Two types of O2 adsorption, molecular and dissociative, were analyzed. The electrostatic interaction of the metal clusters with the silica surface stabilizes adsorbed oxygen species, particularly those obtained via dissociative adsorption. O2 dissociation seems feasible on both silver clusters, Ag3 and Ag4, but relatively high activation barriers render O2 dissociation less probable than O2 desorption.

KW - Density functional calculations

KW - Oxygen activation

KW - Silica support

KW - Silver clusters

UR - http://www.scopus.com/inward/record.url?scp=84907815782&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2014.08.022

DO - 10.1016/j.susc.2014.08.022

M3 - Article

AN - SCOPUS:84907815782

SN - 0039-6028

VL - 630

SP - 265

EP - 272

JO - Surface Science

JF - Surface Science

ER -

Interaction of silica-supported small silver clusters with molecular oxygen. A computational study

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this