Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure
Abstract
We adopted ab-initio X-ray Absorption Near Edge Structure (XANES) modelling for structural refinement of local environments around metal impurities in a large variety of materials. Our method enables both direct modelling, where the candidate structures are known, and the inverse modelling, where the unknown structural motifs are deciphered from the experimental spectra. We present also estimates of systematic errors, and their influence on the stability and accuracy of the obtained results. We illustrate our approach by following the evolution of local environment of palladium atoms in palladium-doped gold thiolate clusters upon chemical and thermal treatments.
- Authors:
-
- Yeshiva Univ., New York, NY (United States)
- Univ. of Saskatchewan, Saskatoon, SK (Canada)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1303009
- Report Number(s):
- BNL-112482-2016-JA
Journal ID: ISSN 1463-9076; R&D Project: 16068; KC0403020
- Grant/Contract Number:
- SC00112704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 18; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Timoshenko, J., Shivhare, A., Scott, R. W., Lu, D., and Frenkel, A. I. Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure. United States: N. p., 2016.
Web. doi:10.1039/C6CP04030F.
Timoshenko, J., Shivhare, A., Scott, R. W., Lu, D., & Frenkel, A. I. Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure. United States. https://doi.org/10.1039/C6CP04030F
Timoshenko, J., Shivhare, A., Scott, R. W., Lu, D., and Frenkel, A. I. Thu .
"Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure". United States. https://doi.org/10.1039/C6CP04030F. https://www.osti.gov/servlets/purl/1303009.
@article{osti_1303009,
title = {Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure},
author = {Timoshenko, J. and Shivhare, A. and Scott, R. W. and Lu, D. and Frenkel, A. I.},
abstractNote = {We adopted ab-initio X-ray Absorption Near Edge Structure (XANES) modelling for structural refinement of local environments around metal impurities in a large variety of materials. Our method enables both direct modelling, where the candidate structures are known, and the inverse modelling, where the unknown structural motifs are deciphered from the experimental spectra. We present also estimates of systematic errors, and their influence on the stability and accuracy of the obtained results. We illustrate our approach by following the evolution of local environment of palladium atoms in palladium-doped gold thiolate clusters upon chemical and thermal treatments.},
doi = {10.1039/C6CP04030F},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = ,
volume = 18,
place = {United States},
year = {Thu Jun 30 00:00:00 EDT 2016},
month = {Thu Jun 30 00:00:00 EDT 2016}
}
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Works referencing / citing this record:
Supported Intermetallic PdZn Nanoparticles as Bifunctional Catalysts for the Direct Synthesis of Dimethyl Ether from CO‐Rich Synthesis Gas
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