WFRF:(Halldin Jan)
Sökning: WFRF:(Halldin Jan) > Ab Initio Cyclic Vo...
LIBRIS Formathandbok (Information om MARC21)
| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03000naa a2200457 4500 | |
| 001 | oai:DiVA.org:su-175074 | |
| 003 | SwePub | |
| 008 | 191023s2019 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1750742 URI |
| 024 | 7 | a https://doi.org/10.1002/cphc.2019005092 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 Bagger, Alexander4 aut |
| 245 | 1 0 | a Ab Initio Cyclic Voltammetry on Cu(111), Cu(100) and Cu(110) in Acidic, Neutral and Alkaline Solutions |
| 264 | c 2019-09-18 | |
| 264 | 1 | b Wiley,c 2019 |
| 338 | a print2 rdacarrier | |
| 520 | a Electrochemical reactions depend on the electrochemical interface between the electrode surfaces and the electrolytes. To control and advance electrochemical reactions there is a need to develop realistic simulation models of the electrochemical interface to understand the interface from an atomistic point-of-view. Here we present a method for obtaining thermodynamic realistic interface structures, a procedure we use to derive specific coverages and to obtain ab initio simulated cyclic voltammograms. As a case study, the method and procedure is applied in a matrix study of three Cu facets in three different electrolytes. The results have been validated by direct comparison to experimental cyclic voltammograms. The alkaline (NaOH) cyclic voltammograms are described by H* and OH*, while in neutral medium (KHCO3) the CO3* species are dominating and in acidic (KCl) the Cl* species prevail. An almost one-to-one mapping is observed from simulation to experiments giving an atomistic understanding of the interface structure of the Cu facets. Atomistic understanding of the interface at relevant eletrolyte conditions will further allow realistic modelling of electrochemical reactions of importance for future eletrocatalytic studies. | |
| 650 | 7 | a NATURVETENSKAPx Kemi0 (SwePub)1042 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciences0 (SwePub)1042 hsv//eng |
| 653 | a Cyclic Voltammetry | |
| 653 | a Electrochemistry | |
| 653 | a Electrochemical interface models | |
| 653 | a Ab Initio Molecular Dynamics | |
| 653 | a Cu single crystals | |
| 700 | 1 | a Arán-Ais, Rosa M.4 aut |
| 700 | 1 | a Halldin Stenlid, Joakimu Stockholms universitet,Fysikum4 aut0 (Swepub:su)kast7645 |
| 700 | 1 | a Campos dos Santos, Egon4 aut |
| 700 | 1 | a Arnarson, Logi4 aut |
| 700 | 1 | a Degn Jensen, Kim4 aut |
| 700 | 1 | a Escudero-Escribano, Mariá4 aut |
| 700 | 1 | a Roldan Cuanya, Beatriz4 aut |
| 700 | 1 | a Rossmeisl, Jan4 aut |
| 710 | 2 | a Stockholms universitetb Fysikum4 org |
| 773 | 0 | t ChemPhysChemd : Wileyg 20q 20x 1439-4235x 1439-7641 |
| 856 | 4 | u https://pure.mpg.de/pubman/item/item_3156056_7/component/file_3158829/3156056.pdf |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-175074 |
| 856 | 4 8 | u https://doi.org/10.1002/cphc.201900509 |
Hitta mer i SwePub
- Av författaren/redakt...
- Bagger, Alexande ...
- Arán-Ais, Rosa M ...
- Halldin Stenlid, ...
- Campos dos Santo ...
- Arnarson, Logi
- Degn Jensen, Kim
- visa fler...
- Escudero-Escriba ...
- Roldan Cuanya, B ...
- Rossmeisl, Jan
- visa färre...
- Om ämnet
-
- NATURVETENSKAP
- NATURVETENSKAP
- och Kemi
- Artiklar i publikationen
- ChemPhysChem
- Av lärosätet
- Stockholms universitet
Sök utanför SwePub
- Sök vidare i:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - Nationella bibliotekssystem
- LIBRIS.kb.se
