skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Interface-confined triangular FeOx nanoclusters on Pt(111)

Abstract

Under the oxidizing condition, the cheap metal component of bimetallic catalysts often segregates to the surface and forms oxide nanoclusters (NCs) supported on the metal surface, which exhibit unique structures and catalytic properties drastically different from the corresponding bulk materials. Here, density functional theory calculations are employed to describe the atomic and electronic structures of a series of triangular FeOx NCs confined on Pt(111) with the size ranging from ~0.3 nm to ~2.2 nm, which behave differently from the FeO film reported previously. The lattice of supported FeOx NCs on Pt(111) is found to vary not only with the NC size but also with the Fe/O ratio or the edge termination. Owing to a strong FeOx–Pt interaction, the heterogeneous distribution of local atomic and electronic structures of Fe across the FeOx NC is observed, though most of Fe atoms are positioned at the threefold hollow site of Pt(111). Furthermore, our study not only sheds light on the catalytically active sites of supported FeOx NCs but also provides guidance for the design of highly active and stable oxide nanocatalysts under reactive environment.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3];  [3]
  1. Chinese Academy of Sciences, Dalian (China); Univ. of Chinese Academy of Sciences, Beijing (China)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
  3. Chinese Academy of Sciences, Dalian (China)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1579498
Alternate Identifier(s):
OSTI ID: 1577219
Report Number(s):
BNL-212408-2019-JAAM
Journal ID: ISSN 0021-9606; TRN: US2102673
Grant/Contract Number:  
SC0012704; 2017YFB0602205; 121421KYSB20150016
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

Zhou, Zhiwen, Liu, Ping, Yang, Fan, and Bao, Xinhe. Interface-confined triangular FeOx nanoclusters on Pt(111). United States: N. p., 2019. Web. doi:10.1063/1.5129266.
Zhou, Zhiwen, Liu, Ping, Yang, Fan, & Bao, Xinhe. Interface-confined triangular FeOx nanoclusters on Pt(111). United States. https://doi.org/10.1063/1.5129266
Zhou, Zhiwen, Liu, Ping, Yang, Fan, and Bao, Xinhe. 2019. "Interface-confined triangular FeOx nanoclusters on Pt(111)". United States. https://doi.org/10.1063/1.5129266. https://www.osti.gov/servlets/purl/1579498.
@article{osti_1579498,
title = {Interface-confined triangular FeOx nanoclusters on Pt(111)},
author = {Zhou, Zhiwen and Liu, Ping and Yang, Fan and Bao, Xinhe},
abstractNote = {Under the oxidizing condition, the cheap metal component of bimetallic catalysts often segregates to the surface and forms oxide nanoclusters (NCs) supported on the metal surface, which exhibit unique structures and catalytic properties drastically different from the corresponding bulk materials. Here, density functional theory calculations are employed to describe the atomic and electronic structures of a series of triangular FeOx NCs confined on Pt(111) with the size ranging from ~0.3 nm to ~2.2 nm, which behave differently from the FeO film reported previously. The lattice of supported FeOx NCs on Pt(111) is found to vary not only with the NC size but also with the Fe/O ratio or the edge termination. Owing to a strong FeOx–Pt interaction, the heterogeneous distribution of local atomic and electronic structures of Fe across the FeOx NC is observed, though most of Fe atoms are positioned at the threefold hollow site of Pt(111). Furthermore, our study not only sheds light on the catalytically active sites of supported FeOx NCs but also provides guidance for the design of highly active and stable oxide nanocatalysts under reactive environment.},
doi = {10.1063/1.5129266},
url = {https://www.osti.gov/biblio/1579498}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 21,
volume = 151,
place = {United States},
year = {Thu Dec 05 00:00:00 EST 2019},
month = {Thu Dec 05 00:00:00 EST 2019}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Selective conversion of syngas to light olefins
journal, March 2016


Nanoscale Advances in Catalysis and Energy Applications
journal, July 2010


High-Yield Synthesis of Monodisperse Dumbbell-Shaped Polymer Nanoparticles
journal, May 2010


Growth and structure of ultrathin FeO films on Pt(111) studied by STM and LEED
journal, March 1998


Oxidation-Resistant Gold-55 Clusters
journal, August 2002


Surface potential of a polar oxide film: FeO on Pt(111)
journal, June 2005


Theoretical Study of the Role of a Metal–Cation Ensemble at the Oxide–Metal Boundary on CO Oxidation
journal, March 2012


Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020


Catalysis by clusters with precise numbers of atoms
journal, July 2015


Enhanced oxidation resistance of active nanostructures via dynamic size effect
journal, February 2017


Metal/oxide interfacial effects on the selective oxidation of primary alcohols
journal, January 2017


Local elastic fields around cracks and their stress density of states
journal, November 2007


Size-Dependent Adsorption of Styrene on Pd Clusters: A Density Functional Theory Study
journal, January 2019


Novel Gold Catalysts for the Oxidation of Carbon Monoxide at a Temperature far Below 0 °C
journal, February 1987


Direct Visualization of Catalytically Active Sites at the FeO–Pt(111) Interface
journal, June 2015


A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


Finite Size Effects in Chemical Bonding: From Small Clusters to Solids
journal, June 2011


Interface-Confined Ferrous Centers for Catalytic Oxidation
journal, May 2010


Structure and Electronic Properties of Interface-Confined Oxide Nanostructures
journal, September 2017


Structure, composition and chemisorption studies of thin ordered iron oxide films on platinum (111)
journal, January 1988


Reaction mechanism of WGS and PROX reactions catalyzed by Pt/oxide catalysts revealed by an FeO(111)/Pt(111) inverse model catalyst
journal, January 2013


Dynamics of Subnanometer Pt Clusters Can Break the Scaling Relationships in Catalysis
journal, January 2019


Unraveling the Edge Structures of Platinum(111)-Supported Ultrathin FeO Islands: The Influence of Oxidation State
journal, January 2015


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010