Atomic Structure of the Cu2O(111) Surface: A Transmission Electron Microscopy and DFT + U Study

Wandong Xing; Fanyan Meng; Rong Yu

doi:10.1002/pssb.202100185

Atomic Structure of the Cu₂O(111) Surface: A Transmission Electron Microscopy and DFT + U Study

Wandong Xing
, Fanyan Meng^*
, Rong Yu^*

^*Corresponding author for this work

Key Laboratory of Precision Opto-Mechatronics Technology (Ministry of Education)
University of Science and Technology Beijing

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

9 Scopus citations

Abstract

The atomic structures of Cu₂O surfaces can significantly affect catalytic properties. By combining aberration-corrected transmission electron microscopy (TEM) with density functional theory (DFT) calculations, it is shown that the Cu₂O(111) surface stabilizes in a bulk-truncated 1 × 1 structure with coordinatively unsaturated Cu atoms under low-oxygen conditions. This differs from the known 1 × 1-Cu_CUS structure with coordinatively unsaturated Cu atom vacancies.

Original language	English
Article number	2100185
Journal	Physica Status Solidi (B): Basic Research
Volume	258
Issue number	10
DOIs	https://doi.org/10.1002/pssb.202100185
State	Published - Oct 2021
Externally published	Yes

Keywords

cuprous oxide
density functional theory
surface structures
transmission electron microscopy

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10.1002/pssb.202100185

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title = "Atomic Structure of the Cu2O(111) Surface: A Transmission Electron Microscopy and DFT + U Study",

abstract = "The atomic structures of Cu2O surfaces can significantly affect catalytic properties. By combining aberration-corrected transmission electron microscopy (TEM) with density functional theory (DFT) calculations, it is shown that the Cu2O(111) surface stabilizes in a bulk-truncated 1 × 1 structure with coordinatively unsaturated Cu atoms under low-oxygen conditions. This differs from the known 1 × 1-CuCUS structure with coordinatively unsaturated Cu atom vacancies.",

keywords = "cuprous oxide, density functional theory, surface structures, transmission electron microscopy",

author = "Wandong Xing and Fanyan Meng and Rong Yu",

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doi = "10.1002/pssb.202100185",

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T2 - A Transmission Electron Microscopy and DFT + U Study

AU - Xing, Wandong

AU - Meng, Fanyan

AU - Yu, Rong

PY - 2021/10

Y1 - 2021/10

N2 - The atomic structures of Cu2O surfaces can significantly affect catalytic properties. By combining aberration-corrected transmission electron microscopy (TEM) with density functional theory (DFT) calculations, it is shown that the Cu2O(111) surface stabilizes in a bulk-truncated 1 × 1 structure with coordinatively unsaturated Cu atoms under low-oxygen conditions. This differs from the known 1 × 1-CuCUS structure with coordinatively unsaturated Cu atom vacancies.

AB - The atomic structures of Cu2O surfaces can significantly affect catalytic properties. By combining aberration-corrected transmission electron microscopy (TEM) with density functional theory (DFT) calculations, it is shown that the Cu2O(111) surface stabilizes in a bulk-truncated 1 × 1 structure with coordinatively unsaturated Cu atoms under low-oxygen conditions. This differs from the known 1 × 1-CuCUS structure with coordinatively unsaturated Cu atom vacancies.

KW - cuprous oxide

KW - density functional theory

KW - surface structures

KW - transmission electron microscopy

UR - https://www.scopus.com/pages/publications/85110976318

U2 - 10.1002/pssb.202100185

DO - 10.1002/pssb.202100185

M3 - 文章

AN - SCOPUS:85110976318

SN - 0370-1972

VL - 258

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

IS - 10

M1 - 2100185

ER -

Atomic Structure of the Cu₂O(111) Surface: A Transmission Electron Microscopy and DFT + U Study

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Keywords

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