2016/01/14 by Satadeep Bhattacharjee, Sung Jong Yoo, S. J. Yoo +3
Chemical Engineering · Chemistry · Materials Science · Physics and Astronomy · #Adsorption #Alloy #Ammonia Synthesis and Nitrogen Reduction #Atom (system on chip) #Catalysis #Catalytic Processes in Materials Science #Chemical physics #Chemistry #Computational chemistry #Crystallography #Density functional theory #Hydrogen Storage and Materials #Lattice (music) #Metal #Molecule #Organic chemistry #Physical chemistry #Physics #Transition metal #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.cplett.2016.01.031
Accepted in Chem. Phys. Lett
arxiv created 2016/01/14 · openalex publication_date 2016/02/09 · arxiv updated 2016/03/23 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.