Adsorption of NO on unreduced and reduced CeO2 surfaces : A plane-wave DFT study

• The adsorption of NO on the (111) and (110) surfaces of ceria (CeC2) was studied using projector-augmented wave (PAW) method based density-functional theory within the generalized gradient approximation (GGA). Several adsorption sites for NO on the stoichiometric surfaces are found, all with weak molecule-surface interaction. The adsorption on the reduced surfaces is much stronger. The O-ends of the adsorbed NO molecules fill the oxygen vacancies and the N-O bonds are elongated. If two such adsorbed NO molecules, residing at neighbouring sites, meet, their N-ends will form a strong N-N bond with little or no barrier. This is an intermediate step towards dissociation of free N-2 which is calculated to be strongly thermodynamically driven.

Ämnesord

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

Nyckelord

adsorption

NO

ceria

surfaces

plane-wave

DFT

GGA

electron localization

co adsorption

ab-initio

ceria

metals

pseudopotentials

photoemission

catalysts

oxide

Inorganic chemistry

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ref (ämneskategori)

art (ämneskategori)