Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction

Zhou, Yanan; Gao, Guoping; Chu, Wei; Wang, Lin-Wang

doi:10.1039/C9NA00648F

Title: Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction

Journal Article · 18 February 2020 · Nanoscale Advances

DOI: https://doi.org/10.1039/C9NA00648F · OSTI ID:1581012

^[1]; Gao, Guoping ^[2];

^[3]; Wang, Lin-Wang ^[4]

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

The best catalyst for the OER is Ir@Pc with an η ^OER of 0.41 V followed by Rh@Pc with an η ^OER = 0.44 V. For the ORR process, the best catalyst is Rh@Pc with an η ^ORR of 0.44 V followed by Ir@Pc ( η ^ORR = 0.55 V).

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Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0004993

OSTI ID:: 1581012

Journal Information:: Nanoscale Advances, Journal Name: Nanoscale Advances Journal Issue: 2 Vol. 2; ISSN 2516-0230; ISSN NAADAI

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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