NH3 adsorption on PtM(Fe.Co,Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain

Title
NH3 adsorption on PtM(Fe.Co,Ni) surfaces: Cooperating effects of charge transfer, magnetic ordering and lattice strain
Authors
Satadeep Bhattacharjee유성종Umesh Waghmare이승철
Keywords
fuel cell; density functional theory; electronic structure; charge transfer; magnetic ordering; lattice strain
Issue Date
2016-02
Publisher
Chemical physics letters
Citation
VOL 648, 166-169
Abstract
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M = 3d-transition metal) catalysts with high activity. Here, we present theoretical analysis of the adsorption of NH3 molecule (N being less electronegative than O) on (111) surfaces of PtM (Fe, Co, Ni) alloys using the first principles density functional approach. We find that, while NH3–Pt interaction is stronger than that of NH3 with the elemental M-surfaces, it is weaker than the strength of interaction of NH3 with M-site on the surface of PtM alloy.
URI
http://pubs.kist.re.kr/handle/201004/58720
ISSN
00092614
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KIST Publication > Article
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