Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction
Abstract
Rationally designing efficient, low-cost and stable catalysts toward the oxygen evolution reaction (OER) and the oxygen reduction reaction (ORR) is of significant importance to the development of renewable energy technologies. In this work, we have systematically investigated a series of potentially efficient and stable single late transition metal atom doped phthalocyanines (TM@Pcs, TM = Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir and Pt) as single-atom catalysts (SACs) for applications toward the OER and ORR through a computational screening approach. Our calculations indicate that TM atoms can tightly bind with Pc monolayers with high diffusion energy barriers to prevent the isolated atoms from clustering. The interaction strength between intermediates and TM@Pc governs the catalytic activities for the OER and ORR. Among all the considered TM@Pc catalysts, Ir@Pc and Rh@Pc were found to be efficient OER electrocatalysts with overpotentials ηOER of 0.41 and 0.44 V, respectively, and for the ORR, Rh@Pc exhibits the lowest overpotential ηORR of 0.44 V followed by Ir@Pc (0.55 V), suggesting that Rh@Pc is an efficient bifunctional catalyst for both the OER and ORR. Moreover, it is worth noting that the Rh@Pc catalyst can remain stable against dissolution under the pH = 0 condition. Ab initiomore »
- Authors:
-
[1];
[3];
- School of Chemical Engineering, Sichuan University, Chengdu, China, Materials Science Division
- Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA
- School of Chemical Engineering, Sichuan University, Chengdu, China
- Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA, Joint Center for Artificial Photosynthesis
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1581012
- Alternate Identifier(s):
- OSTI ID: 1760217
- Grant/Contract Number:
- SC0004993; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Nanoscale Advances
- Additional Journal Information:
- Journal Name: Nanoscale Advances Journal Volume: 2 Journal Issue: 2; Journal ID: ISSN 2516-0230
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Zhou, Yanan, Gao, Guoping, Chu, Wei, and Wang, Lin-Wang. Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction. United Kingdom: N. p., 2020.
Web. doi:10.1039/C9NA00648F.
Zhou, Yanan, Gao, Guoping, Chu, Wei, & Wang, Lin-Wang. Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction. United Kingdom. https://doi.org/10.1039/C9NA00648F
Zhou, Yanan, Gao, Guoping, Chu, Wei, and Wang, Lin-Wang. Tue .
"Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction". United Kingdom. https://doi.org/10.1039/C9NA00648F.
@article{osti_1581012,
title = {Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction},
author = {Zhou, Yanan and Gao, Guoping and Chu, Wei and Wang, Lin-Wang},
abstractNote = {Rationally designing efficient, low-cost and stable catalysts toward the oxygen evolution reaction (OER) and the oxygen reduction reaction (ORR) is of significant importance to the development of renewable energy technologies. In this work, we have systematically investigated a series of potentially efficient and stable single late transition metal atom doped phthalocyanines (TM@Pcs, TM = Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir and Pt) as single-atom catalysts (SACs) for applications toward the OER and ORR through a computational screening approach. Our calculations indicate that TM atoms can tightly bind with Pc monolayers with high diffusion energy barriers to prevent the isolated atoms from clustering. The interaction strength between intermediates and TM@Pc governs the catalytic activities for the OER and ORR. Among all the considered TM@Pc catalysts, Ir@Pc and Rh@Pc were found to be efficient OER electrocatalysts with overpotentials ηOER of 0.41 and 0.44 V, respectively, and for the ORR, Rh@Pc exhibits the lowest overpotential ηORR of 0.44 V followed by Ir@Pc (0.55 V), suggesting that Rh@Pc is an efficient bifunctional catalyst for both the OER and ORR. Moreover, it is worth noting that the Rh@Pc catalyst can remain stable against dissolution under the pH = 0 condition. Ab initio molecular dynamic calculations suggest that Rh@Pc could remain stable at 300 K. Our findings highlight a novel family of two-dimensional (2D) materials as efficient and stable SACs and offer a new strategy for catalyst design.},
doi = {10.1039/C9NA00648F},
journal = {Nanoscale Advances},
number = 2,
volume = 2,
place = {United Kingdom},
year = {2020},
month = {2}
}
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