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http://dx.doi.org/10.9713/kcer.2017.55.2.270

Pd/Pd3Fe Alloy Catalyst for Enhancing Hydrogen Production Rate from Formic Acid Decomposition: Density Functional Theory Study  

Cho, Jinwon (Fuel Cell Research Center, Korea Institute of Science and Technology (KIST))
Han, Jonghee (Fuel Cell Research Center, Korea Institute of Science and Technology (KIST))
Yoon, Sung Pil (Fuel Cell Research Center, Korea Institute of Science and Technology (KIST))
Nam, Suk Woo (Fuel Cell Research Center, Korea Institute of Science and Technology (KIST))
Ham, Hyung Chul (Fuel Cell Research Center, Korea Institute of Science and Technology (KIST))
Publication Information
Korean Chemical Engineering Research / v.55, no.2, 2017 , pp. 270-274 More about this Journal
Abstract
Formic acid has been known as one of key sources of hydrogen. Among various monometallic catalysts, hydrogen can be efficiently produced on Pd catalyst. However, the catalytic activity of Pd is gradually reduced by the blocking of active sites by CO, which is formed from the unwanted indirect oxidation of formic acid. One of promising solutions to overcome such issue is the design of alloy catalyst by adding other metal into Pd since alloying effect (such as ligand and strain effect) can increase the chance to mitigate CO poisoning issue. In this study, we have investigated formic acid deposition on the bimetallic $Pd/Pd_3Fe$ core-shell nanocatalyst using DFT (density functional theory) calculation. In comparison to Pd catalyst, the activation energy of formic acid dehydrogenation is greatly reduced on $Pd/Pd_3Fe$ catalyst. In order to understand the importance of alloying effects in catalysis, we decoupled the strain effect from ligand effect. We found that both strain effect and ligand effect reduced the binding energy of HCOO by 0.03 eV and 0.29 eV, respectively, compared to the pure Pd case. Our DFT analysis of electronic structure suggested that such decrease of HCOO binding energy is related to the dramatic reduction of density of state near the fermi level.
Keywords
Density functional theory (DFT); Formic acid; Hydrogen; $Pd_3Fe$ catalyst;
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