Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked <italic style="font-style: italic">via</italic> N/N-N coordination under different vacancy defect doping conditions

Liu Songmao; Liu Haiyan; Zhao Yingting; Ling Haohao; Lai Xiunan; Chen Xunjun; Liu Chao

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Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions

Updated：2026-09-17

- Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions
- Chinese Journal of Chemical Engineering Vol. 95, Issue 7, Pages: 151-161(2026)
- Affiliations：
  
  School of Information Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China
  Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, China
  Key Laboratory of Development and Application of Ionic Rare Earth Resources, Ministry of Education, Jiangxi University of Science and Technology, Ganzhou 341000, China
- Author bio：
  
  *Corresponding author. E-mail addresses:cxj@jxust.edu.cn(X. Chen)
  *Corresponding author. E-mail addresses:liuchao198967@126.com(C. Liu).
- Funds：
- DOI：
  CLC：
- Received：30 November 2025，
  
  Revised：2026-03-08，
  
  Accepted：19 March 2026，
  
  Online First：10 April 2026，
  
  Published：2026-07
- Accepted：
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Liu Songmao, Liu Haiyan, Zhao Yingting, et al. Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions[J]. Chinese Journal of Chemical Engineering, 2026, 95(7): 151-161.
DOI：

Liu Songmao, Liu Haiyan, Zhao Yingting, et al. Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions[J]. Chinese Journal of Chemical Engineering, 2026, 95(7): 151-161. DOI：

摘要

Abstract

Based on density functional theory (DFT) calculations

this study systematically investigates the stability and bifunctional catalytic activity (ORR/OER) of Ytterbium (Yb) dual-atom catalysts anchored on graphene with diverse vacancy defects (including single

double

and quadruple vacancies). Beyond structural screening

our analysis reveals that the specific N/N-N coordination linkage induces a robust synergistic interaction between the adjacent Yb atoms

conferring a distinct intrinsic advantage over single-atom analogues. Furthermore

surface functionalization with axial hydroxyl (OH) ligands is demonstrated to effectively modulate the electronic structure and optimize the adsorption energetics of reaction intermediates. Benefiting from this dual-optimization mechanism involving coordination synergy and surface electronic modulation

the identified candidates deliver exceptional bifunctional performance

achieving ultralow overpotentials of 0.30 V for ORR and 0.28 V for OER. This study provides valuable theoretical guidance for the rational design of efficient rare-earth dual-atom catalysts by leveraging coordination synergy and surface functionalization.

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S.J. Davis, K. Caldeira, H. Damon Matthews, Future CO 2 emissions and climate change from existing energy infrastructure, Science 329 (5997)1330—1333.

M. Höök, X. Tang, Depletion of fossil fuels and anthropogenic climate change:a review, Energy Policy 52 (2013) 797—809.

K. Akimoto, F. Sano, J. Oda, H. Kanaboshi, Y. Nakano , Climate change mitigation measures for global net-zero emissions and the roles of CO 2 capture and utilization and direct air capture, Energy Clim. Change 2 (2021) 100057.

N. Kittner, F. Lill, D.M. Kammen, Energy storage deployment and innovation for the clean energy transition, Nat. Energy 2 (2017) 17125.

C.X. Zhao, J.N. Liu, J. Wang, D. Ren, B.Q. Li, Q. Zhang, Recent advances of noble-metal-free bifunctional oxygen reduction and evolution electrocatalysts, Chem. Soc. Rev. 50 (13) (2021) 7745—7778.

A.G. Olabi, M. Ali Abdelkareem, Renewable energy and climate change, Renew. Sustain. Energy Rev. 158 (2022) 112111.

Z.F. Huang, J.J. Song, Y.H. Du, S. Dou, L.B. Sun, W. Chen, K.D. Yuan, Z.F. Dai, X. Wang, Optimizing interfacial electronic coupling with metal oxide to activate inert polyaniline for superior electrocatalytic hydrogen generation, Carbon Energy 1 (1) (2019) 77—84.

Z.F. Huang, S.B. Xi, J.J. Song, S. Dou, X.G. Li, Y.H. Du, C.Z. Diao, Z.J. Xu, X. Wang, Tuning of lattice oxygen reactivity and scaling relation to construct better oxygen evolution electrocatalyst, Nat. Commun. 12 (2021) 3992.

V. Jose, J.M.V. Nsanzimana, H.M. Hu, J. Choi, X. Wang, J.M. Lee, Highly efficient oxygen reduction reaction activity of N-doped carbon—cobalt boride heterointerfaces, Adv. Energy Mater. 11 (17) (2021) 2100157.

X.B. Liao, R.H. Lu, L.X. Xia, Q. Liu, H. Wang, K. Zhao, Z.Y. Wang, Y. Zhao, Density functional theory f or electrocatalysis, Energy Environ. Mater. 5 (1) (2022) 157—185.

Z.F. Huang, J.J. Song, Y.H. Du, S.B. Xi, S. Dou, J.M.V. Nsanzimana, C. Wang, Z.J. Xu, X. Wang, Chemical and structural origin of lattice oxygen oxidation in Co—Zn oxyhydroxide oxygen evolution electrocatalysts, Nat. Energy 4 (4) (2019) 329—338.

Z. Ma, Y. Zhang, S.Z. Liu, W.Q. Xu, L.J. Wu, Y.C. Hsieh, P. Liu, Y.M. Zhu, K. Sasaki, J.N. Renner, K.E. Ayers, R.R. Adzic, J.X. Wang, Reaction mechanism for oxygen evolution on RuO 2 , IrO 2 , and RuO 2 @IrO 2 core-shell nanocatalysts, J. Electroanal. Chem. 819 (2018) 296—305.

N.G. Ma, N. Li, Y.Q. Zhang, T.R. Wang, J. Zhao, J. Fan, Strain adjustment Ptdoped Ti 2 CO 2 as an efficient bifunctional catalyst for oxygen reduction reactions and oxygen evolution reactions by first-principles calculations, Appl. Surf. Sci. 590 (2022) 153149.

J.B. Wu, H. Yang, Platinum-based oxygen reduction electrocatalysts, Acc. Chem. Res. 46 (8) (2013) 1848—1857.

X.H. Yan, P. Prabhu, H. Xu, Z.W. Meng, T. Xue, J.M. Lee, Recent progress of metal carbides encapsulated in carbon-based materials for electrocatalysis of oxygen reduction reaction, Small Methods 4 (1) (2020) 1900575.

C.Y. Wang, A. Schechter, L.G. Feng, Iridium-based catalysts for oxygen evolution reaction in acidic media: mechanism, catalytic promotion effects and recent progress, Nano Res. Energy 2 (2023) e9120056.

J. Zhang, Y. Liu, C. Yang, Y.Y. Qu, A.D. Zhang, Z.Z. Feng, W.T. Wang, P.F. Ou, Design of bifunctional oxygen evolution/reduction electrocatalysts on g-C 3 N 3 monolayer by a defect physics method, J. Catal. 447 (2025) 116135.

M. Tahir, L. Pan, F. Idrees, X.W. Zhang, L. Wang, J.J. Zou, Z.L. Wang, Electrocatalytic oxygen evolution reaction for energy conversion and storage: a comprehensive review, Nano Energy 37 (2017) 136—157.

J.J. Liu, Z.C. Gong, C. Allen, W. Ge, H.S. Gong, J.W. Liao, J.B. Liu, K. Huang, M.M. Yan, R. Liu, G.C. He, J.C. Dong, G.L. Ye, H.L. Fei, Edge-hosted Fe-N 3 sites on a multiscale porous carbon framework combining high intrinsic activity with efficient mass transport for oxygen reduction, Chem Catal. 1 (6) (2021) 1291—1307.

S.J. Yue, D.Y. Li, A.D. Zhang, Y.L. Yan, H.X. Yan, Z.Z. Feng, W.T. Wang, Rational design of single transition-metal atoms anchored on a PtSe 2 monolayer as bifunctional OER/ORR electrocatalysts: a defect chemistry and machine learning study, J. Mater. Chem. A 12 (9) (2024) 5451—5463.

X. Chia, M. Pumera, Characteristics and performance of two-dimensional materials for electrocatalysis, Nat. Catal. 1 (12) (2018) 909—921.

H.Y. Jin, C.X. Guo, X. Liu, J.L. Liu, A. Vasileff, Y. Jiao, Y. Zheng, S.Z. Qiao, Emerging two-dimensional nanomaterials for electrocatalysis, Chem. Rev. 118 (13) (2018) 6337—6408.

C.C. Hou, H.F. Wang, C.X. Li, Q. Xu, From metal—organic frameworks to single/dual-atom and cluster meta l catalysts for energy applications, Energy Environ. Sci. 13 (6) (2020) 1658—1693.

B.T. Qiao, A.Q. Wang, X.F. Yang, L.F. Allard, Z. Jiang, Y.T. Cui, J.Y. Liu, J. Li, T. Zhang, Single-atom catalysis of CO oxidation using Pt1/FeO x , Nat. Chem. 3 (8) (2011) 634—641.

Y. Wang, D.S. Wang, Y.D. Li, Rational design of single-atom·site electrocatalysts: from theoretical understandings to practical applications, Adv. Mater. 33 (34) (2021) 2008151.

X.B. Zheng, P. Li, S.X. Dou, W.P. Sun, H.G. Pan, D.S. Wang, Y.D. Li, Non-carbonsupported single-atom·site catalysts for electrocatalysis, Energy Environ. Sci. 14 (5) (2021) 2809—2858.

M.L. Liu, F. Rao, C.G. He, T. Xu, C. Liu, Theoretical design of cage-like borophene single atom catalyst for high efficiency CO 2 RR, ACS Sustainable Chem. Eng. 13 (21) (2025) 8103—8115.

H.W. Zhang, X.D. Jin, J.M. Lee, X. Wang, Tailoring of active sites from·single to dual atom·sites for highly efficient electrocatalysis, ACS Nano 16 (11) (2022) 17572—17592.

D.Y. Li, A.D. Zhang, Z.Z. Feng, W.T. Wang, Theoretical insights on the charge state and bifunctional OER/ORR electrocatalyst activity in 4d-transition-metal-doped g-C 3 N 4 monolayers, ACS Appl. Mater. Interfaces 16 (5) (2024) 5779—5791.

G.F. Xiao, R.H. Lu, J.F. Liu, X.B. Liao, Z.Y. Wang, Y. Zhao, Coordination environments tune the activity of oxygen catalysis on single atom catalysts: a com putational study, Nano Res. 15 (4) (2022) 3073—3081.

X.Q. Lu, J. Li, S.F. Cao, Y.Y. Hu, C.Y. Yang, Z.X. Chen, S.X. Wei, S.Y. Liu, Z.J. Wang, N. Constructing, S and N, P co-coordination in Fe single-atom catalyst for high-performance oxygen redox reaction, ChemSusChem 16 (17) (2023) e202300637.

H. Jeong, S. Shin, H. Lee, Heterogeneous atomic catalysts overcoming the limitations of single-atom catalysts, ACS Nano 14 (11) (2020) 14355—14374.

W.T. Wang, Y.Y. Qu, D.Y. Li, A.D. Zhang, H.X. Yan, Z.Z. Feng, W.Z. Yao, The defect chemistry and machine learning study 5d transition metal doped on graphitic carbon nitride for bifunctional oxygen electrocatalyst with low overpotential, Int. J. Hydrogen Energy 79 (2024) 702—714.

R.Z. Li, D.S. Wang, Superiority of dual-atom catalysts in electrocatalysis: one step further than single-atom catalysts, Adv. Energy Mater. 12 (9) (2022) 2103564.

N. Qiu, J.J. Li, H.Q. Wang, Z.C. Zhang, Emerging dual-atomic-site catalysts for electrocatalytic CO 2 reduction, Sci. China Mater. 65 (12) (2022) 3302—3323.

J. Wang, C.X. Zhao, J.N. Liu, Y.W. Song, J.Q. Huang, B.Q. Li, Dual-atom catalysts for oxygen electrocatalysis, Nano Energy 104 (2022) 107927.

C. Fang, J. Zhou, L.L. Zhang, W.C. Wan, Y.X. Ding, X.Y. Sun, Synergy of dualatom catalysts deviated from the scaling relationship for oxygen evolution reaction, Nat. Commun. 14 (2023) 4449.

Y.Q. Yang, H. Zhang, Z.F. Liang, Y.R. Yin, B.B. Mei, F. Song, F.F. Sun, S.Q. Gu, Z. Jiang, Y.E. Wu, Z.Y. Zhu, Role of local coordination in bimetallic sites for oxygen reduction: a theoretical analysis, J. Energy Chem. 44 (2020) 131—137.

X.Y. Zhou, J.J. Gao, Y.X. Hu, Z.Y. Jin, K.L. Hu, K.M. Reddy, Q.H. Yuan, X. Lin, H.J. Qiu, Theoretically revealed and experimentally demonstrated synergistic electronic interaction of CoFe dual-metal sites on N-doped carbon for boosting both oxygen reduction and evolution reactions, Nano Lett. 22 (8) (2022) 3392—3399.

W.J. Zou, R.H. Lu, X.L. Liu, G.F. Xiao, X.B. Liao, Z.Y. Wang, Y. Zhao, Theoretical insights into dual-atom catalysts for the oxygen reduction reaction: the crucial role of orbital polarization, J. Mater. Chem. A 10 (16) (2022) 9150—9160.

X.P. Han, X.F. Ling, D.S. Yu, D.Y. Xie, L.L. Li, S.J. Peng, C. Zhong, N.Q. Zhao, Y.D. Deng, W.B. Hu, Atomically dispersed binary co-Ni sites in nitrogen-doped hollow carbon nanocubes for reversible oxygen reduction and evolution, Adv. Mater. 31 (49) (2019) 1905622.

Z. Chen, X.B. Liao, C.L. Sun, K.N. Zhao, D.X. Ye, J.T. Li, G. Wu, J.H. Fang, H.B. Zhao, J.J. Zhang, Enhanced performance of atomically dispersed dual-site Fe-Mn electrocatalysts through cascade reaction mechanism, Appl. Catal. B Environ. 288 (2021) 120021.

X.X. Shu, D.X. Tan, Y.Q. Wang, J.Z. Ma, J.T. Zhang, Bimetal-bridging nitrogen coordination in carbon-based electrocatalysts for pH-universal oxygen reduction, Angew. Chem. 136 (8) (2024) e202316005.

R.M. Hu, Y.C. Li, Q.W. Zeng, J.X. Shang, Role of active sites in N-coordinated Fe-Co dual-metal doped graphene for oxygen reduction and evolution reactions: a theoretical insight, Appl. Surf. Sci. 525 (2020) 146588.

X. Wang, Y.W. Tang, J.M. Lee, G.T. Fu, Recent advances in rare-earth-based materials for electrocatalysis, Chem Catal. 2 (5) (2022) 967—1008.

A.P. Black, H. Suzuki, M. Higashi, C. Frontera, C. Ritter, C.D. De, A. Sundaresan, R. Abe, A. Fuertes, New rare earth hafnium oxynitride perovskites with photocatalytic activity in water oxidation and reduction, Chem. Commun. 54 (12) (2018) 1525—1528.

A.B. Yu, T. Xia, L.P. Sun, Q. Li, L.H. Huo, H. Zhao, Effects of rare earth doping on electrochemical properties of NdBaCo 2 O 6-δ cathode materials, J. Alloys Compd. 837 (2020) 155563.

Q.H. Gong, L.P. Wang, N. Yang, L. Tian, G. Xie, B. Li, Ternary PtSmCo NPs electrocatalysts with enhanced oxygen reduction reaction, J. Rare Earths 38 (12) (2020) 1305—1311.

V. Muravev, G. Spezzati, Y.Q. Su, A. Parastaev, F.K. Chiang, A. Longo, C. Escudero, N. Kosinov, E.J.M. Hensen, Interface dynamics of Pd—CeO 2 singleatom catalysts during CO oxidation, Nat. Catal. 4 (6) (2021) 469—478.

L.Y. Zhang, M.H. Hu, H. Li, B. Cao, P. Jing, B.C. Liu, R. Gao, J. Zhang, B. Liu, Boosting hydrogen evolution reaction via electronic coupling of cerium phosphate with molybdenum phosphide nanobelts, Small 17 (40 ) (2021) 2102413.

Q.M. Fu, T. Xu, D.M. Wang, C. Liu, Yb-modified carbon-based bifunctional oxygen electrode catalyst: a density functional theory study, J. Phys. Chem. C 128 (27) (2024) 11210—11218.

T. Xu, M.L. Liu, K. Wu, C. Liu, Density functional theory calculations to increase the efficiency of oxygen electrode catalysts from ytterbium·single atom catalysts using nitrogen solid supports, ACS Appl. Nano Mater. 7 (13) (2024) 15526—15534.

T. Xu, D.M. Wang, Q.M. Fu, C. Liu, Effect of different N/C coordination electronic structures on the activity of bifunctional rare-earth ytterbium electrocatalysts for oxygen electrodes, Langmuir 40 (31) (2024) 16463—16472.

S. Maheshwari, Y.W. Li, N. Agrawal, M.J. Janik, Density functional theory models for electrocatalytic reactions, Adv. Catal. 63 (2018) 117—167. Elsevier.

G. Di Liberto, L. Giordano, G. Pacchioni, Predicting the stability of single-atom catalysts in electrochemical reactions, ACS Catal. 14 (1) (2024) 45—55.

X.Y. Guo, S.R. Lin, J.X. Gu, S.L. Zhang, Z.F. Chen, S.P. Huang, Simultaneously achieving high activity and selectivity toward two-electron O 2 electroreduction: the power of single-atom catalysts, ACS Catal. 9 (12) (2019) 11042—11054.

X.Y. Guo, J.X. Gu, S.R. Lin, S.L. Zhang, Z.F. Chen, S.P. Huang, Tackling the activity and selectivity challenges of electrocatalysts toward the nitrogen reduction reaction via atomically dispersed biatom ca talysts, J. Am. Chem. Soc. 142 (12) (2020) 5709—5721.

Q. Lu, C. Chen, Q. Di, W.L. Liu, X.H. Sun, Y.X. Tuo, Y. Zhou, Y. Pan, X. Feng, L.N. Li, D. Chen, J. Zhang, Dual role of pyridinic-N doping in carbon-coated Ni nanoparticles for highly efficient electrochemical CO 2 reduction to CO over a wide potential range, ACS Catal. 12 (2) (2022) 1364—1374.

Y.H. Han, Y.G. Wang, R.R. Xu, W.X. Chen, L.R. Zheng, A.J. Han, Y.Q. Zhu, J. Zhang, H.B. Zhang, J. Luo, C. Chen, Q. Peng, D.S. Wang, Y.D. Li, Electronic structure engineering to boost oxygen reduction activity by controlling the coordination of the central metal, Energy Environ. Sci. 11 (9) (2018) 2348—2352.

X.C. Du, J.W. Huang, J.J. Zhang, Y.C. Yan, C.Y. Wu, Y. Hu, C.Y. Yan, T.Y. Lei, W. Chen, C. Fan, J. Xiong, Modulating electronic structures of inorganic nanomaterials for efficient electrocatalytic water splitting, Angew. Chem. Int. Ed. 58 (14) (2019) 4484—4502.

K. Kim, M. Kaviany, Thermal conductivity switch: optimal semiconductor/metal melting transition, Phys. Rev. B 94 (15) (2016) 155203.

H. Ooka, J. Huang, K.S. Exner, The Sabatier principle in electrocatalysis: basics, limitations, and extensions, Front. Energy Res. 9 (2021) 654460.

A.B. Anderson, Volcano plots and effective reversible potentials for oxygen electroreduction, Electrocatalysis 3 (3) (2012) 176—182.

X.M. Zhao, X. Liu, B.Y. Huang, P. Wang, Y. Pei, Hydroxyl group modification impr oves the electrocatalytic ORR and OER activity of graphene supported single and bi-metal atomic catalysts (Ni, Co, and Fe), J. Mater. Chem. A 7 (42) (2019) 24583—24593.

Y.R. Ying, X. Luo, J.L. Qiao, H.T. Huang, “More is different:” synergistic effect and structural engineering in double-atom catalysts, Adv. Funct. Mater. 31 (3) (2021) 2007423.

Z.Y. Lu, B. Wang, Y.F. Hu, W. Liu, Y.F. Zhao, R.O. Yang, Z.P. Li, J. Luo, B. Chi, Z. Jiang, M.S. Li, S.C. Mu, S.J. Liao, J.J. Zhang, X.L. Sun, An isolated zinc-cobalt atomic pair for highly active and durable oxygen reduction, Angew. Chem. Int. Ed. 58 (9) (2019) 2622—2626.

L. Tao, Y.Q. Wang, Y.Q. Zou, N.N. Zhang, Y.Q. Zhang, Y.J. Wu, Y.Y. Wang, R. Chen, S.Y. Wang, Charge transfer modulated activity of carbon-based electrocatalysts, Adv. Energy Mater. 10 (11) (2020) 1901227.

X. Wang, M.H. Yu, X.L. Feng, Electronic structure regulation of noble metal-free materials toward alkaline oxygen electrocatalysis, eScience 3 (4) (2023) 100141.

W.H. Ren, X. Tan, W.F. Yang, C. Jia, S.M. Xu, K.X. Wang, S.C. Smith, C. Zhao, Isolated diatomic Ni-Fe metal-nitrogen sites for synergistic electroreduction of CO 2 , Angew. Chem. Int. Ed. 58 (21) (2019) 6972—6976.

Y.F. Li, C. Chen, R. Cao, Z.W. Pan, H. He, K.B. Zhou, Dual-atom Ag 2 /graphene catalyst for efficient electroreduction of CO 2 to CO, Appl. Catal. B Environ. Energy 268 (2020) 118747.

C.G. He, M.L . Liu, T. Xu, L.Y. Jin, H.H. Ling, C. Liu, Systematic study of rare earth atom-doped double vacancy hexagonal boron nitride as a bifunctional electrocatalyst, Colloids Surf. A Physicochem. Eng. Aspects 725 (2025) 137639.

J.R. Bai, C.F. Chen, Y.B. Lian, Y.Y. Deng, M. Xiang, Q.F. Zhou, Y.W. Tang, Y.Q. Su, Role of amorphous engineering and cerium doping in NiFe oxyhydroxide for electrocatalytic water oxidation, J. Colloid Interface Sci. 663 (2024) 280—286.

L.H. Ma, M. Zhang, K. Peng, Y.Q. Liu, J.J. Zhao, R.Z. Wang, Single-and doubleatom catalyst anchored on graphene-like C 2 N for ORR and OER: mechanistic insight and catalyst screening, Carbon Lett. 34 (5) (2024) 1367—1383.

Z.H. Chen, Y.S. Mo, D. Lin, Y.X. Tuo, X. Feng, Y.B. Liu, X.B. Chen, D. Chen, C.H. Yang, Engineering the efficient three-dimension hollow cubic carbon from vacuum residuum with enhanced mass transfer ability towards H 2 O 2 production, Chin. J. Chem. Eng. 38 (2021) 98—105.

J. Chen, L.D. Li, L. Yang, C. Chen, S.T. Wang, Y. Huang, D.P. Cao, A dual metal-organic framework strategy for synthesis of FeCo@NC bifunctional oxygen catalysts for clean energy application, Chin. J. Chem. Eng. 43 (2022) 161—168.

D.L. Wang, J.J. Luo, J.N. Li, Y.Y. Zheng, Y.J. Su, Z.L. Deng, G. Cheng, Y.Y. Xu, Y. Wu, Y.H. Zhong, M. Sun, L. Yu, Efficiently boosting oxygen reduction activity of MnO 2 with tailored surface oxygen vacancies by ball milling, Chin. J. Chem. Eng. 87 (2025) 58—65.

X.H. Sun, Y.X. Tuo, C.L. Ye, C. Chen, Q. Lu, G.N. Li, P. Jiang, S.H. Chen, P. Zhu, M. Ma, J. Zhang, J.H. Bitter, D.S. Wang, Y.D. Li, Phosphorus induced electron localization of single iron sites for boosted CO 2 electroreduction reaction, Angew. Chem. Int. Ed. 60 (44) (2021) 23614—23618.

X.F. Liu, T.Y. Liu, W.J. Xiao, W.T. Wang, Y.F. Zhang, G. Wang, Z.J. Luo, J.C. Liu, Strain engineering in single-atom catalysts: GaPS4 for bifunctional oxygen reduction and evolution, Inorg. Chem. Front. 9 (16) (2022) 4272—4280.

X. Chen, Y.H. Li, X.Y. Zhao, Screening of transition metal-based MOF as highly efficient bifunctional electrocatalysts for oxygen reduction and oxygen evolution, Surf. Interfaces 38 (2023) 102821.

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Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions

DOI：

摘要

Abstract

关键词

Keywords

references