Geometric Parameter Effects on Ensemble Contributions to Catalysis: H2O2 Formation from H2 and O2 on AuPd Alloys. A first Principles Study
- Geometric Parameter Effects on Ensemble Contributions to Catalysis: H2O2 Formation from H2 and O2 on AuPd Alloys. A first Principles Study
- 함형철; 황경순; 한종희; 남석우; 임태훈
- Geometric parameter effect; ensemble; AuPd alloy catalyst; H2O2 formation
- Issue Date
- The journal of physical chemistry. C, Nanomaterials and Interfaces.
- VOL 114, NO 35, 14922-14928
- Using first principles calculations, we examine how the ensemble effect on the performance of bimetallic
catalysts is affected by the change of surface electronic structure associated with their geometric parameters.
We look at H2O2 formation from H2 and O2 based on three different Pd monomer systems including AuPd
adlayers with a Pd monomer each on Pd(111) [AuPdM/Pd(111)] and Au(111) [AuPdM/Au(111)] and a 55-
atom cluster with Au41Pd shell and Pd13 core [Au41Pd@Pd13]. Our calculations show that H2O2 selectivity
tends to be significantly deteriorated in the Au41Pd@Pd13 and AuPdM/Au(111) cases, as compared to the
AuPdM/Pd(111) case. This is largely due to enhancement of the activity of corresponding surface Pd and its
Au neighbors, while isolated Pd surface sites surrounded by less active Au are responsible for the H2O2
formation by suppressing O-O cleavage. This study highlights that ensemble contributions in multimetallic
nanocatalysts can be a strong function of their geometric conditions, particularly local strain and effective
atomic coordination number at the surface, that are directly related to surface electronic states.
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