TY - JOUR
T1 - Tuning the chemical activity through PtAu nanoalloying: a first principles study
AU - Mokkath, Junais Habeeb
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2013/6/21
Y1 - 2013/6/21
N2 - The electronic structure and adsorption properties of 1.5 nm sized Pt, Au, and PtAu nanoclusters are studied by density functional theory. We explain the recent experimental finding that 20% Au content in PtAu nanoparticles is optimal to induce a dramatically different catalytic behavior. Our results show that the d-band center together with the density of states at the Fermi energy can be used as an indicator of the chemical activity of PtAu nanoclusters. The most favorable adsorption sites on the cluster surfaces as a function of the Pt/Au ratio are identified using atomic H as a probe.
AB - The electronic structure and adsorption properties of 1.5 nm sized Pt, Au, and PtAu nanoclusters are studied by density functional theory. We explain the recent experimental finding that 20% Au content in PtAu nanoparticles is optimal to induce a dramatically different catalytic behavior. Our results show that the d-band center together with the density of states at the Fermi energy can be used as an indicator of the chemical activity of PtAu nanoclusters. The most favorable adsorption sites on the cluster surfaces as a function of the Pt/Au ratio are identified using atomic H as a probe.
UR - http://hdl.handle.net/10754/315768
UR - http://xlink.rsc.org/?DOI=c3ta11871a
UR - http://www.scopus.com/inward/record.url?scp=84881417417&partnerID=8YFLogxK
U2 - 10.1039/c3ta11871a
DO - 10.1039/c3ta11871a
M3 - Article
SN - 2050-7488
VL - 1
SP - 9885
JO - Journal of Materials Chemistry A
JF - Journal of Materials Chemistry A
IS - 34
ER -