onr:"swepub:oai:DiVA.org:hb-1719"
Search: onr:"swepub:oai:DiVA.org:hb-1719" > The Effect of Carbo...
- 1 of 1
- Previous record
- Next record
- To hitlist
The Effect of Carbon Monoxide Co-Adsorption on Ni-Catalysed Water Dissociation
-
- Mohsenzadeh, Abas (author)
- Högskolan i Borås,Institutionen Ingenjörshögskolan
- Börjesson, Anders (author)
- Wang, Jeng-Han (author)
- show more...
- show less...
- (creator_code:org_t)
- 2013-11-26
- 2013
- English.
- In: International Journal of Molecular Sciences. - : M D P I AG. - 1661-6596 .- 1422-0067. ; 14:12, s. 23301-23314
- Journal article (peer-reviewed)
Abstract
Subject headings
Close
- The effect of carbon monoxide (CO) co-adsorption on the dissociation of water on the Ni(111) surface has been studied using density functional theory. The structures of the adsorbed water molecule and of the transition state are changed by the presence of the CO molecule. The water O–H bond that is closest to the CO is lengthened compared to the structure in the absence of the CO, and the breaking O–H bond in the transition state structure has a larger imaginary frequency in the presence of CO. In addition, the distances between the Ni surface and H2O reactant and OH and H products decrease in the presence of the CO. The changes in structures and vibrational frequencies lead to a reaction energy that is 0.17 eV less exothermic in the presence of the CO, and an activation barrier that is 0.12 eV larger in the presence of the CO. At 463 K the water dissociation rate constant is an order of magnitude smaller in the presence of the CO. This reveals that far fewer water molecules will dissociate in the presence of CO under reaction conditions that are typical for the water-gas-shift reaction.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- water adsorption
- water dissociation
- nickel
- water gas shift reaction
- CO
- H2O
- DFT
- Energi och material
- Resursåtervinning
- Resource Recovery
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
- International Journal of Molecular Sciences (Search for host publication in LIBRIS)
To the university's database
- 1 of 1
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Mohsenzadeh, Aba ...
- Börjesson, Ander ...
- Wang, Jeng-Han
- Richards, Tobias
- Bolton, Kim
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
- and Physical Chemist ...
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
- and Theoretical Chem ...
- Articles in the publication
- International Jo ...
- By the university
- University of Borås
Search outside SwePub
- Extend your search to:
- 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 - National Library Systems
- LIBRIS.kb.se
