期刊
ACS Catalysis
卷 5, 期 11, 页码 6579-6586出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.5b01497
关键词
formic acid; palladium; boron; hydrogen; density functional theory; microkinetics
资金
- U.S. Department of Energy, Office of Sciences, Office of Basic Energy Sciences
- U.S. Department of State through the International Fulbright Science & Technology Award program
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.
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