TY - JOUR
T1 - First-Principles Study on CO Removing Mechanism on Pt-Decorated Oxygen-Rich Anode Surfaces (Pt2/o-MO2(110), M = Ru and Ir) in DMFC
AU - Liu, Chi You
AU - Chang, Chun Chih
AU - Ho, Jia Jen
AU - Li, Elise Y.
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/5/11
Y1 - 2017/5/11
N2 - Direct methanol fuel cell (DMFC) is an efficient power source. However, the DMFC anodes are easily toxified by CO or other hydrocarbons, which terminates the methanol oxidation reaction (MOR). The most commonly used high performance catalyst on DMFC anodes is Pt or bimetallic PtRu. In this work, we apply density functional theory (DFT) to investigate the adsorption of CO and H2O on pristine Pt2/MO2(110) and the oxygen-rich Pt2/o-MO2(110) surfaces (M = Ru and Ir). We find that the application of the oxygen-rich surfaces significantly reduces the adsorption energies of CO and H2O molecules as well as the major reaction barrier (CO + OH → CO2) in the water-gas-shift-like (WGS-like) reactions forming CO2. Our detailed analyses on the electronic interaction between the catalysts and adsorbates indicate that Pt2/o-MO2(110) may be a promising DMFC anode material, which reduces the poison problem, and that it may be the actual experimental system that is responsible for the observed efficient CO removal.
AB - Direct methanol fuel cell (DMFC) is an efficient power source. However, the DMFC anodes are easily toxified by CO or other hydrocarbons, which terminates the methanol oxidation reaction (MOR). The most commonly used high performance catalyst on DMFC anodes is Pt or bimetallic PtRu. In this work, we apply density functional theory (DFT) to investigate the adsorption of CO and H2O on pristine Pt2/MO2(110) and the oxygen-rich Pt2/o-MO2(110) surfaces (M = Ru and Ir). We find that the application of the oxygen-rich surfaces significantly reduces the adsorption energies of CO and H2O molecules as well as the major reaction barrier (CO + OH → CO2) in the water-gas-shift-like (WGS-like) reactions forming CO2. Our detailed analyses on the electronic interaction between the catalysts and adsorbates indicate that Pt2/o-MO2(110) may be a promising DMFC anode material, which reduces the poison problem, and that it may be the actual experimental system that is responsible for the observed efficient CO removal.
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U2 - 10.1021/acs.jpcc.6b13051
DO - 10.1021/acs.jpcc.6b13051
M3 - Article
AN - SCOPUS:85020932877
SN - 1932-7447
VL - 121
SP - 9825
EP - 9832
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 18
ER -