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- Cusinato, Lucy,1991Chalmers tekniska högskola,Chalmers University of Technology (author)
Structure and Composition Modification of Ultrasmall Palladium Nanoparticles upon Hydrogenation from First Principles
- Article/chapterEnglish2019
Publisher, publication year, extent ...
- 2019-07-11
- American Chemical Society (ACS),2019
Numbers
- LIBRIS-ID:oai:research.chalmers.se:43f9ab0b-cfc6-4954-97c4-63fdf44d681e
- https://research.chalmers.se/publication/512091URI
- https://doi.org/10.1021/acs.jpcc.9b02724DOI
- https://research.chalmers.se/publication/512969URI
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- Language:English
- Summary in:English
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Notes
- Palladium-based materials exhibit a high affinity for hydrogen, making them ideal candidates for hydrogen storage or hydrogen sensing applications owing to the existence of a hydride phase. From the theoretical point of view, a bulk or slab is often used to model such systems but lacks the flexibility to adapt its lattice parameter to an increased load of hydrogen. Using density functional theory, we follow the change in the structure and composition of small palladium nanoparticles upon hydrogenation. We show that a cuboctahedral nanoparticle with hydrogen in the core and on the surface is a relevant model under experimental conditions. CO and NO are then adsorbed on this nanoparticle to highlight the crucial importance of hydrogen loading when considering palladium nanomaterials for-wider sensing applications.
Subject headings and genre
- NATURVETENSKAP Kemi Oorganisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Inorganic Chemistry hsv//eng
- NATURVETENSKAP Kemi Fysikalisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Physical Chemistry hsv//eng
- NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
- NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
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- Hellman, Anders,1974Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)ahell (author)
- Chalmers tekniska högskola (creator_code:org_t)
Related titles
- In:Journal of Physical Chemistry C: American Chemical Society (ACS)123:30, s. 18609-186191932-74471932-7455
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