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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03263naa a2200433 4500 | |
| 001 | oai:DiVA.org:su-159602 | |
| 003 | SwePub | |
| 008 | 180903s2015 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1596022 URI |
| 024 | 7 | a https://doi.org/10.3389/fchem.2015.000022 DOI |
| 040 | a (SwePub)su | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Juarez-Mosqueda, Rosalba4 aut |
| 245 | 1 0 | a Theoretical analysis of hydrogen spillover mechanism on carbon nanotubes |
| 264 | c 2015-02-02 | |
| 264 | 1 | b Frontiers Media SA,c 2015 |
| 338 | a print2 rdacarrier | |
| 520 | a The spillover mechanism of molecular hydrogen on carbon nanotubes in the presence of catalytically active platinum clusters was critically and systematically investigated by using density-functional theory. Our simulation model includes a Pt-4 cluster for the catalyst nanoparticle and curved and planar circumcoronene for two exemplary single-walled carbon nanotubes (CNT), the (10,10) CNT and one of large diameter, respectively. Our results show that the H-2 molecule dissociates spontaneously on the Pt-4 cluster. However, the dissociated H atoms have to overcome a barrier of more than 2 eV to migrate from the catalyst to the CNT, even if the Pt-4 cluster is at full saturation with six adsorbed and dissociated hydrogen molecules. Previous investigations have shown that the mobility of hydrogen atoms on the CNT surface is hindered by a barrier. We find that instead the Pt-4 catalyst may move along the outer surface of the CNT with activation energy of only 0.16 eV, and that this effect offers the possibility of full hydrogenation of the CNT. Thus, although we have not found a low-energy pathway to spillover onto the CNT, we suggest, based on our calculations and calculated data reported in the literature, that in the hydrogen-spillover process the observed saturation of the CNT at hydrogen background pressure occurs through mobile Pt nanoclusters, which move on the substrate more easily than the substrate-chemisorbed hydrogens, and deposit or reattach hydrogens in the process. Initial hydrogenation of the carbon substrate, however, is thermodynamically unfavoured, suggesting that defects should play a significant role. | |
| 650 | 7 | a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng |
| 653 | a carbon nanotube | |
| 653 | a hydrogen spillover | |
| 653 | a hydrogen storage | |
| 653 | a DFT | |
| 653 | a Pt catalyst | |
| 653 | a circumcoronene | |
| 700 | 1 | a Mavrandonakis, Andreas4 aut |
| 700 | 1 | a Kuc, Agnieszka B.4 aut |
| 700 | 1 | a Pettersson, Lars G. M.u Stockholms universitet,Fysikum4 aut0 (Swepub:su)lgm |
| 700 | 1 | a Heine, Thomas4 aut |
| 710 | 2 | a Stockholms universitetb Fysikum4 org |
| 773 | 0 | t Frontiers in Chemistryd : Frontiers Media SAg 3q 3x 2296-2646 |
| 856 | 4 | u https://doi.org/10.3389/fchem.2015.00002y Fulltext |
| 856 | 4 | u https://www.frontiersin.org/articles/10.3389/fchem.2015.00002/pdf |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-159602 |
| 856 | 4 8 | u https://doi.org/10.3389/fchem.2015.00002 |
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