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

Abstract

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).

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3];  [4]
  1. School of Chemical Engineering, Sichuan University, Chengdu, China, Materials Science Division
  2. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA
  3. School of Chemical Engineering, Sichuan University, Chengdu, China
  4. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA, Joint Center for Artificial Photosynthesis
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1581012
Grant/Contract Number:  
SC0004993
Resource Type:
Published Article
Journal Name:
Nanoscale Advances
Additional Journal Information:
Journal Name: Nanoscale Advances; Journal ID: ISSN 2516-0230
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

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. doi:10.1039/C9NA00648F.
Zhou, Yanan, Gao, Guoping, Chu, Wei, and Wang, Lin-Wang. Wed . "Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction". United Kingdom. doi: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 = {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).},
doi = {10.1039/C9NA00648F},
journal = {Nanoscale Advances},
number = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.1039/C9NA00648F

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study
journal, January 2019

  • Zhou, Yanan; Gao, Guoping; Li, Yan
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 6
  • DOI: 10.1039/C8CP06755D

Systematic study of transition-metal (Fe, Co, Ni, Cu) phthalocyanines as electrocatalysts for oxygen reduction and their evaluation by DFT
journal, January 2016

  • Zhang, Zhengping; Yang, Shaoxuan; Dou, Meiling
  • RSC Advances, Vol. 6, Issue 71
  • DOI: 10.1039/C6RA12426G

Projector augmented-wave method
journal, December 1994


Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure
journal, April 2006

  • Stamenkovic, Vojislav; Mun, Bongjin Simon; Mayrhofer, Karl J. J.
  • Angewandte Chemie International Edition, Vol. 45, Issue 18
  • DOI: 10.1002/anie.200504386

Single-Atom Catalysts for Electrochemical Water Splitting
journal, June 2018


Spin Tuning of Electron-Doped Metal–Phthalocyanine Layers
journal, February 2014

  • Stepanow, Sebastian; Lodi Rizzini, Alberto; Krull, Cornelius
  • Journal of the American Chemical Society, Vol. 136, Issue 14
  • DOI: 10.1021/ja501204q

Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins
journal, January 2013


Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting
journal, July 2017


Transition metal anchored C 2 N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions
journal, January 2018

  • Zhang, Xu; Chen, An; Zhang, Zihe
  • Journal of Materials Chemistry A, Vol. 6, Issue 24
  • DOI: 10.1039/C8TA03302A

Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low-Cost and High-Activity Nanocatalysts for CO Oxidation
journal, April 2013


Oxygen evolution on well-characterized mass-selected Ru and RuO 2 nanoparticles
journal, January 2015

  • Paoli, Elisa A.; Masini, Federico; Frydendal, Rasmus
  • Chemical Science, Vol. 6, Issue 1
  • DOI: 10.1039/C4SC02685C

Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis
journal, September 2011


Space-Confinement-Induced Synthesis of Pyridinic- and Pyrrolic-Nitrogen-Doped Graphene for the Catalysis of Oxygen Reduction
journal, September 2013

  • Ding, Wei; Wei, Zidong; Chen, Siguo
  • Angewandte Chemie International Edition, Vol. 52, Issue 45
  • DOI: 10.1002/anie.201303924

Manganese Phthalocyanine Derivatives Synthesized by On-Surface Cyclotetramerization
journal, July 2014

  • Piantek, Marten; Serrate, David; Moro-Lagares, Maria
  • The Journal of Physical Chemistry C, Vol. 118, Issue 31
  • DOI: 10.1021/jp506652j

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006


Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis
journal, April 2013

  • Yang, Xiao-Feng; Wang, Aiqin; Qiao, Botao
  • Accounts of Chemical Research, Vol. 46, Issue 8
  • DOI: 10.1021/ar300361m

Tailoring molecular architectures of Fe phthalocyanine on nanocarbon supports for high oxygen reduction performance
journal, January 2015

  • Zhang, Shiming; Zhang, Heyou; Hua, Xing
  • Journal of Materials Chemistry A, Vol. 3, Issue 18
  • DOI: 10.1039/C5TA01400J

Alternative energy technologies
journal, November 2001

  • Dresselhaus, M. S.; Thomas, I. L.
  • Nature, Vol. 414, Issue 6861
  • DOI: 10.1038/35104599

Absorption induced modulation of magnetism in two-dimensional metal-phthalocyanine porous sheets
journal, May 2013

  • Zhou, Jian; Sun, Qiang
  • The Journal of Chemical Physics, Vol. 138, Issue 20
  • DOI: 10.1063/1.4807016

Trends in the Exchange Current for Hydrogen Evolution
journal, January 2005

  • Nørskov, J. K.; Bligaard, T.; Logadottir, A.
  • Journal of The Electrochemical Society, Vol. 152, Issue 3
  • DOI: 10.1149/1.1856988

Oxygen Reduction Reaction on Pt and Pt Bimetallic Surfaces: A Selective Review
journal, July 2001


Stable and Efficient Nitrogen-Containing Carbon-Based Electrocatalysts for Reactions in Energy-Conversion Systems
journal, June 2018


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Unraveling Oxygen Reduction Reaction Mechanisms on Carbon-Supported Fe-Phthalocyanine and Co-Phthalocyanine Catalysts in Alkaline Solutions
journal, November 2009

  • Chen, Rongrong; Li, Haixia; Chu, Deryn
  • The Journal of Physical Chemistry C, Vol. 113, Issue 48
  • DOI: 10.1021/jp906408y

Electrolysis of water on (oxidized) metal surfaces
journal, December 2005


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Single-Atom Catalysts: Emerging Multifunctional Materials in Heterogeneous Catalysis
journal, September 2017


An ethynyl-linked Fe/Co heterometallic phthalocyanine conjugated polymer for the oxygen reduction reaction
journal, January 2018

  • Liu, Wenping; Hou, Yuxia; Pan, Houhe
  • Journal of Materials Chemistry A, Vol. 6, Issue 18
  • DOI: 10.1039/C8TA00516H

Quantum size effects in ambient CO oxidation catalysed by ligand-protected gold clusters
journal, March 2010

  • Lopez-Acevedo, Olga; Kacprzak, Katarzyna A.; Akola, Jaakko
  • Nature Chemistry, Vol. 2, Issue 4
  • DOI: 10.1038/nchem.589

How covalence breaks adsorption-energy scaling relations and solvation restores them
journal, January 2017

  • Calle-Vallejo, Federico; Krabbe, Alexander; García-Lastra, Juan M.
  • Chemical Science, Vol. 8, Issue 1
  • DOI: 10.1039/C6SC02123A

Single Atom (Pd/Pt) Supported on Graphitic Carbon Nitride as an Efficient Photocatalyst for Visible-Light Reduction of Carbon Dioxide
journal, May 2016

  • Gao, Guoping; Jiao, Yan; Waclawik, Eric R.
  • Journal of the American Chemical Society, Vol. 138, Issue 19
  • DOI: 10.1021/jacs.6b02692

Electronic structure modification of platinum on titanium nitride resulting in enhanced catalytic activity and durability for oxygen reduction and formic acid oxidation
journal, September 2015


Carrier induced magnetic coupling transitions in phthalocyanine-based organometallic sheet
journal, January 2014


Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
journal, February 2014

  • Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra
  • The Journal of Chemical Physics, Vol. 140, Issue 8
  • DOI: 10.1063/1.4865107

Theoretical insight into highly durable iron phthalocyanine derived non-precious catalysts for oxygen reduction reactions
journal, January 2014

  • Seo, Min Ho; Higgins, Drew; Jiang, Gaopeng
  • J. Mater. Chem. A, Vol. 2, Issue 46
  • DOI: 10.1039/C4TA04690K

Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

  • Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463940

In Situ Photochemical Activation of Sulfate for Enhanced Degradation of Organic Pollutants in Water
journal, February 2017

  • Liu, Guoshuai; You, Shijie; Tan, Yang
  • Environmental Science & Technology, Vol. 51, Issue 4
  • DOI: 10.1021/acs.est.6b05090

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
journal, March 2011

  • Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico
  • ChemCatChem, Vol. 3, Issue 7
  • DOI: 10.1002/cctc.201000397

Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding
journal, July 2014


Electrolysis of water on oxide surfaces
journal, September 2007


Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
journal, January 2015

  • Jiao, Yan; Zheng, Yao; Jaroniec, Mietek
  • Chemical Society Reviews, Vol. 44, Issue 8
  • DOI: 10.1039/C4CS00470A

Hierarchy of Chemical Bonding in the Synthesis of Fe-Phthalocyanine on Metal Surfaces: A Local Spectroscopy Approach
journal, September 2014

  • Kezilebieke, Shawulienu; Amokrane, Anis; Abel, Mathieu
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 18
  • DOI: 10.1021/jz5015696

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Transition‐Metal Single Atoms Anchored on Graphdiyne as High‐Efficiency Electrocatalysts for Water Splitting and Oxygen Reduction
journal, January 2019


Redox transitions of chromium, manganese, iron, cobalt and nickel protoporphyrins in aqueous solution
journal, January 2008

  • de Groot, Matheus T.; Koper, Marc T. M.
  • Phys. Chem. Chem. Phys., Vol. 10, Issue 7
  • DOI: 10.1039/B714727A

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction
journal, June 2015


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Single Layer of Polymeric Fe-Phthalocyanine: An Organometallic Sheet on Metal and Thin Insulating Film
journal, February 2011

  • Abel, Mathieu; Clair, Sylvain; Ourdjini, Oualid
  • Journal of the American Chemical Society, Vol. 133, Issue 5
  • DOI: 10.1021/ja108628r

Gold catalysis at the gas–solid interface: role of the support in determining activity and selectivity in the hydrogenation of m-dinitrobenzene
journal, January 2011

  • Cárdenas-Lizana, Fernando; Gómez-Quero, Santiago; Perret, Noémie
  • Catalysis Science & Technology, Vol. 1, Issue 4
  • DOI: 10.1039/c1cy00051a

Demetalation of a Single Organometallic Complex
journal, July 2011

  • Sperl, Alexander; Kröger, Jörg; Berndt, Richard
  • Journal of the American Chemical Society, Vol. 133, Issue 29
  • DOI: 10.1021/ja203199q

Role of renewable energy sources in environmental protection: A review
journal, April 2011

  • Panwar, N. L.; Kaushik, S. C.; Kothari, Surendra
  • Renewable and Sustainable Energy Reviews, Vol. 15, Issue 3
  • DOI: 10.1016/j.rser.2010.11.037

Strain-Induced Spin Crossover in Phthalocyanine-Based Organometallic Sheets
journal, October 2012

  • Zhou, Jian; Wang, Qian; Sun, Qiang
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 21
  • DOI: 10.1021/jz301303t

Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces
journal, October 2004


Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet
journal, September 2011

  • Zhou, Jian; Sun, Qiang
  • Journal of the American Chemical Society, Vol. 133, Issue 38
  • DOI: 10.1021/ja204990j

A New Fuel Cell Cathode Catalyst
journal, March 1964

  • Jasinski, Raymond
  • Nature, Vol. 201, Issue 4925, p. 1212-1213
  • DOI: 10.1038/2011212a0

Pre-combustion CO 2 capture by transition metal ions embedded in phthalocyanine sheets
journal, June 2012

  • Lü, Kun; Zhou, Jian; Zhou, Le
  • The Journal of Chemical Physics, Vol. 136, Issue 23
  • DOI: 10.1063/1.4729471

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

  • Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
  • DOI: 10.1021/jp047349j

Nanostructured hydrotreating catalysts for electrochemical hydrogen evolution
journal, January 2014

  • Morales-Guio, Carlos G.; Stern, Lucas-Alexandre; Hu, Xile
  • Chemical Society Reviews, Vol. 43, Issue 18
  • DOI: 10.1039/C3CS60468C

Remarkable Performance of Ir 1 /FeO x Single-Atom Catalyst in Water Gas Shift Reaction
journal, October 2013

  • Lin, Jian; Wang, Aiqin; Qiao, Botao
  • Journal of the American Chemical Society, Vol. 135, Issue 41
  • DOI: 10.1021/ja408574m

Bifunctional CoNx embedded graphene electrocatalysts for OER and ORR: A theoretical evaluation
journal, April 2018


Towards the computational design of solid catalysts
journal, April 2009

  • Nørskov, J.; Bligaard, T.; Rossmeisl, J.
  • Nature Chemistry, Vol. 1, Issue 1, p. 37-46
  • DOI: 10.1038/nchem.121

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Transition metal-embedded two-dimensional C 3 N as a highly active electrocatalyst for oxygen evolution and reduction reactions
journal, January 2019

  • Zhou, Yanan; Gao, Guoping; Kang, Jun
  • Journal of Materials Chemistry A, Vol. 7, Issue 19
  • DOI: 10.1039/C9TA01389J

Density Functional Theory Study of Iron Phthalocyanine Porous Layer Deposited on Graphene Substrate: A Pt-Free Electrocatalyst for Hydrogen Fuel Cells
journal, January 2016

  • Mussell, Sean; Choudhury, Pabitra
  • The Journal of Physical Chemistry C, Vol. 120, Issue 10
  • DOI: 10.1021/acs.jpcc.5b10327

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
journal, September 2009

  • Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S.
  • Nature Chemistry, Vol. 1, Issue 7, p. 552-556
  • DOI: 10.1038/nchem.367