TY - JOUR
T1 - Termination Effects of Pt/v-Ti n+1 C n T 2 MXene Surfaces for Oxygen Reduction Reaction Catalysis
AU - Liu, Chi You
AU - Li, Elise Y.
N1 - Funding Information:
This research is supported by the Ministry of Science and Technology (MOST) in Taiwan (MOST 106-2113-M-003-010-MY3). We thank the help on computational resources by Center for Cloud Computing in National Taiwan Normal University (NTNU).
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2019/1/9
Y1 - 2019/1/9
N2 - Ideal catalysts for the oxygen reduction reaction (ORR) have been searched and researched for decades with the goal to overcome the overpotential problem in proton exchange membrane fuel cells. A recent experimental study reports the application of Pt nanoparticles on the newly discovered 2D material, MXene, with high stability and good performance in ORR. In this work, we simulate the Ti n+1 C n T x and the Pt-decorated Pt/v-Ti n+1 C n T x (n = 1-3, T = O and/or F) surfaces by first-principles calculations. We focus on the termination effects of MXene, which may be an important factor to enhance the performance of ORR. The properties of different surfaces are clarified by exhaustive computational analyses on the geometries, charges, and their electronic structures. The free-energy diagrams as well as the volcano plots for ORR are also calculated. On the basis of our results, the F-terminated surfaces are predicted to show a better performance for ORR but with a lower stability than the O-terminated counterparts, and the underlying mechanisms are investigated in detail. This study provides a better understanding of the electronic effect induced by the terminators and may inspire realizations of practical MXene systems for ORR catalysis.
AB - Ideal catalysts for the oxygen reduction reaction (ORR) have been searched and researched for decades with the goal to overcome the overpotential problem in proton exchange membrane fuel cells. A recent experimental study reports the application of Pt nanoparticles on the newly discovered 2D material, MXene, with high stability and good performance in ORR. In this work, we simulate the Ti n+1 C n T x and the Pt-decorated Pt/v-Ti n+1 C n T x (n = 1-3, T = O and/or F) surfaces by first-principles calculations. We focus on the termination effects of MXene, which may be an important factor to enhance the performance of ORR. The properties of different surfaces are clarified by exhaustive computational analyses on the geometries, charges, and their electronic structures. The free-energy diagrams as well as the volcano plots for ORR are also calculated. On the basis of our results, the F-terminated surfaces are predicted to show a better performance for ORR but with a lower stability than the O-terminated counterparts, and the underlying mechanisms are investigated in detail. This study provides a better understanding of the electronic effect induced by the terminators and may inspire realizations of practical MXene systems for ORR catalysis.
KW - DFT
KW - MXene
KW - oxygen reduction reaction
KW - single atom catalysis
KW - termination effects
KW - VASP
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U2 - 10.1021/acsami.8b17600
DO - 10.1021/acsami.8b17600
M3 - Article
C2 - 30539632
AN - SCOPUS:85059661117
SN - 1944-8244
VL - 11
SP - 1638
EP - 1644
JO - ACS Applied Materials and Interfaces
JF - ACS Applied Materials and Interfaces
IS - 1
ER -