Defects in MOFs: A thorough characterization

Petko St. Petkov; Georgi N. Vayssilov; Jinxuan Liu; Osama Shekhah; Yuemin Wang; Christof Wöll; Thomas Heine

doi:10.1002/cphc.201200222

Defects in MOFs: A thorough characterization

Petko St. Petkov, Georgi N. Vayssilov^*, Jinxuan Liu, Osama Shekhah, Yuemin Wang, Christof Wöll, Thomas Heine

^*Corresponding author for this work

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

111 Scopus citations

Abstract

As indicated by nearly perfect XRD data, but challenged by a two-signal IR spectrum of CO guest molecules, it is confirmed by computer simulations and XPS experiments that the most defect-free SURMOFs contain about 4 % defective Cu sites.

Original language	English (US)
Pages (from-to)	2025-2029
Number of pages	5
Journal	ChemPhysChem
Volume	13
Issue number	8
DOIs	https://doi.org/10.1002/cphc.201200222
State	Published - Jun 4 2012

Keywords

carbon monoxide
defects
density functional calculations
infrared spectroscopy
metal-organic frameworks

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

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10.1002/cphc.201200222

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title = "Defects in MOFs: A thorough characterization",

abstract = "As indicated by nearly perfect XRD data, but challenged by a two-signal IR spectrum of CO guest molecules, it is confirmed by computer simulations and XPS experiments that the most defect-free SURMOFs contain about 4 % defective Cu sites.",

keywords = "carbon monoxide, defects, density functional calculations, infrared spectroscopy, metal-organic frameworks",

author = "{St. Petkov}, Petko and Vayssilov, {Georgi N.} and Jinxuan Liu and Osama Shekhah and Yuemin Wang and Christof W{\"o}ll and Thomas Heine",

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doi = "10.1002/cphc.201200222",

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T2 - A thorough characterization

AU - St. Petkov, Petko

AU - Vayssilov, Georgi N.

AU - Liu, Jinxuan

AU - Shekhah, Osama

AU - Wang, Yuemin

AU - Wöll, Christof

AU - Heine, Thomas

PY - 2012/6/4

Y1 - 2012/6/4

N2 - As indicated by nearly perfect XRD data, but challenged by a two-signal IR spectrum of CO guest molecules, it is confirmed by computer simulations and XPS experiments that the most defect-free SURMOFs contain about 4 % defective Cu sites.

AB - As indicated by nearly perfect XRD data, but challenged by a two-signal IR spectrum of CO guest molecules, it is confirmed by computer simulations and XPS experiments that the most defect-free SURMOFs contain about 4 % defective Cu sites.

KW - carbon monoxide

KW - defects

KW - density functional calculations

KW - infrared spectroscopy

KW - metal-organic frameworks

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U2 - 10.1002/cphc.201200222

DO - 10.1002/cphc.201200222

M3 - Article

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SN - 1439-4235

VL - 13

SP - 2025

EP - 2029

JO - ChemPhysChem

JF - ChemPhysChem

IS - 8

ER -

Defects in MOFs: A thorough characterization

Abstract

Keywords

ASJC Scopus subject areas

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