A DFT+ U computational study on stoichiometric and oxygen deficient M-CeO2 systems (M= Pd1, Rh1, Rh10, Pd10 and Rh4Pd6)

YongMan Choi; M Scott; T Söhnel; Hicham Idriss

doi:10.1039/c4cp03366c

A DFT+ U computational study on stoichiometric and oxygen deficient M-CeO₂ systems (M= Pd₁, Rh1, Rh₁₀, Pd₁₀ and Rh₄Pd₆)

YongMan Choi, M Scott, T Söhnel, Hicham Idriss

Institute of Photonic System

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

22 Scopus citations

Original language	English
Pages (from-to)	22588-22599
Number of pages	12
Journal	Physical Chemistry Chemical Physics
Volume	16
Issue number	41
DOIs	https://doi.org/10.1039/c4cp03366c
State	Published - 2014

Keywords

DENSITY-FUNCTIONAL THEORY
LOW-INDEX SURFACES
ELECTRONIC-STRUCTURE
HYDROGEN-PRODUCTION
CEO2 SURFACES
ADSORPTION
ETHANOL
WATER
CEO2(111)
LOCALIZATION

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1039/c4cp03366c

Cite this

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title = "A DFT+ U computational study on stoichiometric and oxygen deficient M-CeO2 systems (M= Pd1, Rh1, Rh10, Pd10 and Rh4Pd6)",

keywords = "DENSITY-FUNCTIONAL THEORY, LOW-INDEX SURFACES, ELECTRONIC-STRUCTURE, HYDROGEN-PRODUCTION, CEO2 SURFACES, ADSORPTION, ETHANOL, WATER, CEO2(111), LOCALIZATION",

author = "YongMan Choi and M Scott and T S{\"o}hnel and Hicham Idriss",

year = "2014",

doi = "10.1039/c4cp03366c",

language = "English",

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pages = "22588--22599",

journal = "Physical Chemistry Chemical Physics",

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publisher = "Royal Society of Chemistry",

number = "41",

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T1 - A DFT+ U computational study on stoichiometric and oxygen deficient M-CeO2 systems (M= Pd1, Rh1, Rh10, Pd10 and Rh4Pd6)

AU - Choi, YongMan

AU - Scott, M

AU - Söhnel, T

AU - Idriss, Hicham

PY - 2014

Y1 - 2014

KW - DENSITY-FUNCTIONAL THEORY

KW - LOW-INDEX SURFACES

KW - ELECTRONIC-STRUCTURE

KW - HYDROGEN-PRODUCTION

KW - CEO2 SURFACES

KW - ADSORPTION

KW - ETHANOL

KW - WATER

KW - CEO2(111)

KW - LOCALIZATION

U2 - 10.1039/c4cp03366c

DO - 10.1039/c4cp03366c

M3 - Article

SN - 1463-9076

VL - 16

SP - 22588

EP - 22599

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 41

ER -