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.
- Density functional theory
- Formic acid