Ham, Hyung Chul Hwang, Gyeong S. Han, Jonghee Nam, Suk Woo Lim, Tae Hoon 2024-01-20T21:03:06Z 2024-01-20T21:03:06Z 2021-09-03 2009-07-30 1932-7447 https://pubs.kist.re.kr/handle/201004/132298 We present the role of Pd ensembles in the selective direct synthesis of H2O2 from H-2 and O-2 on a PdAu alloy surface based on periodic density functional theory calculations. Our calculations demonstrate that H2O2 fort-nation is strongly affected by the spatial arrangement of Pd and Au surface atoms. In particular, Pd monomers surrounded by less active Au atoms that suppress O-O bond scission are primarily responsible for the significantly enhanced selectivity toward H2O2 formation on PdAu alloys compared to that on the monometallic Pd and Au counterparts. English American Chemical Society HYDROGEN-PEROXIDE PALLADIUM-GOLD SURFACES ADSORPTION CATALYSTS LIGAND H-2 On the Role of Pd Ensembles in Selective H2O2 Formation on PdAu Alloys Article 10.1021/jp9043545 1 The Journal of Physical Chemistry C, v.113, no.30, pp.12943 - 12945 The Journal of Physical Chemistry C 113 30 12943 12945 scie scopus 000268233800005 2-s2.0-68349093917 Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science Article HYDROGEN-PEROXIDE PALLADIUM-GOLD SURFACES ADSORPTION CATALYSTS LIGAND H-2 H2O2 selective formation PdAu catalysts Pd ensemble periodic density functional theory calculation