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Transition-metal single atoms embedded into defective BC 3 as efficient electrocatalysts for oxygen evolution and reduction reactions

Journal Article · · Nanoscale
DOI:https://doi.org/10.1039/D0NR07580A· OSTI ID:1756124
 [1];  [2];  [3];  [2]
  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

The best catalyst for OER is Co@V B with η OER of 0.43 V followed by Ni@V C with η OER = 0.47 V. For the ORR process, the best catalyst is Rh@V B with η ORR of 0.40 V followed by Pd@V B and Pd@V C ( η ORR = 0.45 V).

Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0004993
OSTI ID:
1756124
Journal Information:
Nanoscale, Journal Name: Nanoscale Journal Issue: 2 Vol. 13; ISSN NANOHL; ISSN 2040-3364
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

References (77)

Oxygen Reduction Reaction on Pt and Pt Bimetallic Surfaces: A Selective Review journal July 2001
Atomic Defects in Two Dimensional Materials journal May 2015
Topological Defects in Metal-Free Nanocarbon for Oxygen Electrocatalysis journal May 2016
Atomic Modulation and Structure Design of Carbons for Bifunctional Electrocatalysis in Metal–Air Batteries journal September 2018
Progress in the Development of Fe‐Based PGM‐Free Electrocatalysts for the Oxygen Reduction Reaction journal December 2018
One-Dimensional Earth-Abundant Nanomaterials for Water-Splitting Electrocatalysts journal December 2016
Bifunctional Electrocatalytic Activity of Boron-Doped Graphene Derived from Boron Carbide journal June 2015
Boron-Doped Carbon Nanotubes as Metal-Free Electrocatalysts for the Oxygen Reduction Reaction journal June 2011
Single-Atom Electrocatalysts journal October 2017
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces journal March 2011
Single Atom Catalysts on Carbon-Based Materials journal November 2018
Recent Advances in Atomic Metal Doping of Carbon-based Nanomaterials for Energy Conversion journal April 2017
Boosting ORR/OER Activity of Graphdiyne by Simple Heteroatom Doping journal May 2019
Heat-treated polyacrylonitrile-based catalysts for oxygen electroreduction journal January 1989
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Enhanced hydrogen storage on Li-doped defective graphene with B substitution: A DFT study journal July 2017
Mo isolated single atoms on S, N-codoped carbon as efficient catalyst for hydrogen evolution reaction: A theoretical evaluation journal April 2019
Graphyne doped with transition-metal single atoms as effective bifunctional electrocatalysts for water splitting journal October 2019
Electrolysis of water on (oxidized) metal surfaces journal December 2005
A fast and robust algorithm for Bader decomposition of charge density journal June 2006
Structural and electronic properties of crystalline graphite-like BC3 journal November 2015
Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations journal May 2007
Single Mo atoms supported on N-Doped carbon with N/C edge-site for enhanced electrochemical hydrogen evolution journal June 2019
Computational screening of two-dimensional coordination polymers as efficient catalysts for oxygen evolution and reduction reaction journal August 2017
Electrolysis of water on oxide surfaces journal September 2007
Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis journal September 2011
Electronic and magnetic properties of Fe-, Co-, and Ni-decorated BC 3 : A first-principles study journal May 2018
Graphene-analogous low-dimensional materials journal October 2013
Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins journal January 2013
Mechanical control of the electro-optical properties of monolayer and bilayer BC 3 by applying the in-plane biaxial strain journal November 2017
In Situ Photochemical Activation of Sulfate for Enhanced Degradation of Organic Pollutants in Water journal February 2017
Reversible Hydrogen Uptake by BN and BC 3 Monolayers Functionalized with Small Fe Clusters: A Route to Effective Energy Storage journal March 2016
Simultaneously Achieving High Activity and Selectivity toward Two-Electron O 2 Electroreduction: The Power of Single-Atom Catalysts journal September 2019
Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis journal April 2013
Graphene-Like Two-Dimensional Materials journal January 2013
Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method journal October 2011
Molecule-Level g-C 3 N 4 Coordinated Transition Metals as a New Class of Electrocatalysts for Oxygen Electrode Reactions journal February 2017
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode journal November 2004
Structural, Electronic, and Magnetic Properties of Defects in the BC 3 Sheet from First Principles journal June 2010
Feasibility of Lithium Storage on Graphene and Its Derivatives journal May 2013
Structural Defects in Graphene journal November 2010
Single-atom catalysis of CO oxidation using Pt1/FeOx journal July 2011
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts journal September 2009
A metal–organic framework-derived bifunctional oxygen electrocatalyst journal January 2016
Nanostructured hydrotreating catalysts for electrochemical hydrogen evolution journal January 2014
Boron-doped graphene as a promising anode for Na-ion batteries journal January 2014
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions journal January 2015
Oxygen evolution on well-characterized mass-selected Ru and RuO 2 nanoparticles journal January 2015
Single-atom catalysts for CO 2 electroreduction with significant activity and selectivity improvements journal January 2017
Recent advances in Fe (or Co)/N/C electrocatalysts for the oxygen reduction reaction in polymer electrolyte membrane fuel cells journal January 2017
Tuning the adsorption and interaction of CO and O 2 on graphene-like BC 3 -supported non-noble metal atoms journal January 2018
Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study journal January 2019
Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions journal January 2020
Computational screening of transition metal-doped phthalocyanine monolayers for oxygen evolution and reduction journal January 2020
Transition metal-embedded two-dimensional C 3 N as a highly active electrocatalyst for oxygen evolution and reduction reactions journal January 2019
Doping carbons beyond nitrogen: an overview of advanced heteroatom doped carbons with boron, sulphur and phosphorus for energy applications journal January 2013
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Electronic and magnetic properties of substitutionally Fe-, Co-, and Ni-doped BC 3 honeycomb structure journal February 2012
Rationale for mixing exact exchange with density functional approximations journal December 1996
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways journal February 2014
Magnetic properties of vacancies in graphene and single-walled carbon nanotubes journal January 2004
Special points for Brillouin-zone integrations journal June 1976
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Stability and charge transfer of C 3 B ordered structures journal July 1996
Structure and energetics of the vacancy in graphite journal October 2003
Crystal structures and metastability of carbon-boron compounds C 3 B and C 5 B journal March 2013
Bonding, stability, and electronic properties of the BC 3 honeycomb monolayer structure on NbB 2 (0001) journal September 2013
Generalized Gradient Approximation Made Simple journal October 1996
Effect of Strain on the Reactivity of Metal Surfaces journal September 1998
Phonon Dispersion Curves of a B C 3 Honeycomb Epitaxial Sheet journal October 2004
Identification of catalytic sites for oxygen reduction and oxygen evolution in N-doped graphene materials: Development of highly efficient metal-free bifunctional electrocatalyst journal April 2016
Electric Field Effect in Atomically Thin Carbon Films journal October 2004
High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction journal June 2015
Trends in the Exchange Current for Hydrogen Evolution journal January 2005
Design criteria for stable Pt/C fuel cell catalysts journal January 2014

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