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Title: Ultrathin Cobalt Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for the Oxygen Reduction Reaction

Abstract

Here, the oxygen reduction reaction (ORR) plays a crucial role in various energy devices such as proton-exchange membrane fuel cells (PEMFCs) and metal–air batteries. Owing to the scarcity of the current state-of-the-art Pt-based catalysts, cost-effective Pt-free materials such as transition metal nitrides and their derivatives have gained overwhelming interest as alternatives. In particular, cobalt nitride (CoN) has demonstrated a reasonably high ORR activity. However, the nature of its active phase still remains elusive. Here, we employ density functional theory calculations to study the surface reactivity of rocksalt (RS) and zincblend (ZB) cobalt nitride. The performances of the catalysts terminated by the facets of (100), (110), and (111) are studied for the ORR. We demonstrate that the cobalt nitride surface is highly susceptible to oxidation under ORR conditions. The as-formed oxide overlayer on the facets of CoNRS(100) and CoNZB(110) presents a significant promotional effect in reducing the ORR overpotential, thereby increasing the activity in comparison with those of the pure CoNs. The results of this work rationalize a number of experimental reports in the literature and disclose the nature of the active phase of cobalt nitrides for the ORR. Moreover, they offer guidelines for understanding the activity of other transition metalmore » nitrides and designing efficient catalysts for future generation of PEMFCs.« less

Authors:
ORCiD logo [1];  [1];  [1];  [1];  [2]; ORCiD logo [1]
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  1. Stanford Univ., Stanford, CA (United States)
  2. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1457112
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 122; Journal Issue: 9; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Abroshan, Hadi, Bothra, Pallavi, Back, Seoin, Kulkarni, Ambarish, Norskov, Jens K., and Siahrostami, Samira. Ultrathin Cobalt Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for the Oxygen Reduction Reaction. United States: N. p., 2018. Web. doi:10.1021/acs.jpcc.7b12643.
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Abroshan, Hadi, Bothra, Pallavi, Back, Seoin, Kulkarni, Ambarish, Norskov, Jens K., & Siahrostami, Samira. Ultrathin Cobalt Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for the Oxygen Reduction Reaction. United States. https://doi.org/10.1021/acs.jpcc.7b12643
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Abroshan, Hadi, Bothra, Pallavi, Back, Seoin, Kulkarni, Ambarish, Norskov, Jens K., and Siahrostami, Samira. Mon . "Ultrathin Cobalt Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for the Oxygen Reduction Reaction". United States. https://doi.org/10.1021/acs.jpcc.7b12643. https://www.osti.gov/servlets/purl/1457112.
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@article{osti_1457112,
title = {Ultrathin Cobalt Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for the Oxygen Reduction Reaction},
author = {Abroshan, Hadi and Bothra, Pallavi and Back, Seoin and Kulkarni, Ambarish and Norskov, Jens K. and Siahrostami, Samira},
abstractNote = {Here, the oxygen reduction reaction (ORR) plays a crucial role in various energy devices such as proton-exchange membrane fuel cells (PEMFCs) and metal–air batteries. Owing to the scarcity of the current state-of-the-art Pt-based catalysts, cost-effective Pt-free materials such as transition metal nitrides and their derivatives have gained overwhelming interest as alternatives. In particular, cobalt nitride (CoN) has demonstrated a reasonably high ORR activity. However, the nature of its active phase still remains elusive. Here, we employ density functional theory calculations to study the surface reactivity of rocksalt (RS) and zincblend (ZB) cobalt nitride. The performances of the catalysts terminated by the facets of (100), (110), and (111) are studied for the ORR. We demonstrate that the cobalt nitride surface is highly susceptible to oxidation under ORR conditions. The as-formed oxide overlayer on the facets of CoNRS(100) and CoNZB(110) presents a significant promotional effect in reducing the ORR overpotential, thereby increasing the activity in comparison with those of the pure CoNs. The results of this work rationalize a number of experimental reports in the literature and disclose the nature of the active phase of cobalt nitrides for the ORR. Moreover, they offer guidelines for understanding the activity of other transition metal nitrides and designing efficient catalysts for future generation of PEMFCs.},
doi = {10.1021/acs.jpcc.7b12643},
journal = {Journal of Physical Chemistry. C},
number = 9,
volume = 122,
place = {United States},
year = {Mon Feb 12 00:00:00 EST 2018},
month = {Mon Feb 12 00:00:00 EST 2018}
}
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https://doi.org/10.1021/acs.jpcc.7b12643
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Figures / Tables:

Figure 1 Figure 1: Unit cell of bulk cobalt nitride in the forms of (A) rocksalt and (B) zincblend. Of note, in a periodic view of the systems, coordination number of Co and N atoms is similar and equal to 6 and 4 for rocksalt and zincblend structures, respectively. Color code: Co,more » pink; N, blue.« less
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