Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid

Jong Suk Yoo, Zhi-Jian Zhao, Jens K. Nørskov, Felix Studt
Year of publication: 
ACS Catalysis

In this study, we explore the effect of light
nonmetal dopants (e.g., boron, carbon, and nitrogen) on the
catalytic properties of transition-metal surfaces using the recently
discovered boron-doped palladium catalyst for formic acid
decomposition as an example. We use periodic density functional
theory (DFT) calculations to derive an understanding of how
subsurface boron modifies the palladium catalyst to be more
active, and we find that the effect of the boron modification of
palladium is different depending on the class of an adsorbate. Our
DFT calculation results are also coupled to the microkinetic
model of formic acid decomposition published previously to show that the catalytic properties of boron-doped palladium can be analyzed within the same conceptual framework used for understanding the catalytic trends of (undoped) transition-metal and alloy catalysts.