Sökning: onr:"swepub:oai:research.chalmers.se:1ba65b98-52ff-45f7-a248-dc10d620373e" >
Surface complexes o...
Surface complexes of nitric oxide: adsorption of anionic NO and N2O2 on CaO
-
Snis, Anders (författare)
-
- Panas, Itai, 1959 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
(creator_code:org_t)
- 1998
- 1998
- Engelska.
-
Ingår i: Surface Science. - 0039-6028. ; 412-413, s. 477-488
- Relaterad länk:
-
https://research.cha...
Abstract
Ämnesord
Stäng
- Chemical reactions involving nitric oxide molecules and a calcium oxide surface are addressed by means of quantum chemistry. The regularised complete active space self-consistent field method (reg-CASSCF) is employed to determine structures and vibrational frequency bands of the monomeric and dimeric surface species. Stabilities are computed by the CASPT2 method. Reactivity trends for the adsorbates are estimated for various surface sites, including bonding to the Ca and O surface atoms, to an oxygen vacancy and to two different edge sites. Implications of excess surface electrons to heterogeneous NO reduction processes at oxide catalysts are discussed.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas