Single Ir atom anchored in pyrrolic-N4 doped graphene as a promising bifunctional electrocatalyst for the ORR/OER: a computational study
[Display omitted] The development of highly-efficient electrocatalysts with bifunctional catalytic activity for oxygen reduction reaction (ORR) and oxygen evolution reaction. (OER) still remains a great challenge for the large-scale application of renewable energy conversion and storage technologies...
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| Published in | Journal of colloid and interface science Vol. 607; no. Pt 2; pp. 1005 - 1013 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier Inc
01.02.2022
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| Subjects | |
| Online Access | Get full text |
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| Abstract | [Display omitted]
The development of highly-efficient electrocatalysts with bifunctional catalytic activity for oxygen reduction reaction (ORR) and oxygen evolution reaction.
(OER) still remains a great challenge for the large-scale application of renewable energy conversion and storage technologies. Herein, by means of comprehensive density functional theory (DFT) computations, we systematically explored the potential of pyrrolic-N doped graphene (pyrrolic-N4-G) supported various transition metal atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Pd, W, Os, Ir, and Pt) as electrocatalysts for the ORR and OER. Our results revealed that these TM/pyrrolic-N4-G candidates exhibit high electrochemical stability due to their positive dissolution potentials. Especially, the Ir/pyrrolic-N4-G can perform as a promising bifunctional electrocatalyst for both ORR and OER with the low overpotentials (ηORR = 0.34 V and ηOER = 0.32 V). Interestingly, multiple-level descriptors, including energy descriptor (ΔGOH* - ΔGO*), (ΔGOH*), structure descriptor (φ), and d-band center (ε) can well rationalize the origin of the high catalytic activity of Ir/pyrrolic-N4-G for the ORR/OER. Our findings not only further enrich the SACs, but also open a new avenue to develop novel 2D materials-based SACs for highly efficient oxygen electrocatalysts. |
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| AbstractList | [Display omitted]
The development of highly-efficient electrocatalysts with bifunctional catalytic activity for oxygen reduction reaction (ORR) and oxygen evolution reaction.
(OER) still remains a great challenge for the large-scale application of renewable energy conversion and storage technologies. Herein, by means of comprehensive density functional theory (DFT) computations, we systematically explored the potential of pyrrolic-N doped graphene (pyrrolic-N4-G) supported various transition metal atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Pd, W, Os, Ir, and Pt) as electrocatalysts for the ORR and OER. Our results revealed that these TM/pyrrolic-N4-G candidates exhibit high electrochemical stability due to their positive dissolution potentials. Especially, the Ir/pyrrolic-N4-G can perform as a promising bifunctional electrocatalyst for both ORR and OER with the low overpotentials (ηORR = 0.34 V and ηOER = 0.32 V). Interestingly, multiple-level descriptors, including energy descriptor (ΔGOH* - ΔGO*), (ΔGOH*), structure descriptor (φ), and d-band center (ε) can well rationalize the origin of the high catalytic activity of Ir/pyrrolic-N4-G for the ORR/OER. Our findings not only further enrich the SACs, but also open a new avenue to develop novel 2D materials-based SACs for highly efficient oxygen electrocatalysts. The development of highly-efficient electrocatalysts with bifunctional catalytic activity for oxygen reduction reaction (ORR) and oxygen evolution reaction. (OER) still remains a great challenge for the large-scale application of renewable energy conversion and storage technologies. Herein, by means of comprehensive density functional theory (DFT) computations, we systematically explored the potential of pyrrolic-N doped graphene (pyrrolic-N₄-G) supported various transition metal atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Pd, W, Os, Ir, and Pt) as electrocatalysts for the ORR and OER. Our results revealed that these TM/pyrrolic-N₄-G candidates exhibit high electrochemical stability due to their positive dissolution potentials. Especially, the Ir/pyrrolic-N₄-G can perform as a promising bifunctional electrocatalyst for both ORR and OER with the low overpotentials (ηᴼᴿᴿ = 0.34 V and ηᴼᴱᴿ = 0.32 V). Interestingly, multiple-level descriptors, including energy descriptor (ΔGOH* - ΔGO*), (ΔGOH*), structure descriptor (φ), and d-band center (ε) can well rationalize the origin of the high catalytic activity of Ir/pyrrolic-N₄-G for the ORR/OER. Our findings not only further enrich the SACs, but also open a new avenue to develop novel 2D materials-based SACs for highly efficient oxygen electrocatalysts. The development of highly-efficient electrocatalysts with bifunctional catalytic activity for oxygen reduction reaction (ORR) and oxygen evolution reaction. (OER) still remains a great challenge for the large-scale application of renewable energy conversion and storage technologies. Herein, by means of comprehensive density functional theory (DFT) computations, we systematically explored the potential of pyrrolic-N doped graphene (pyrrolic-N4-G) supported various transition metal atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Pd, W, Os, Ir, and Pt) as electrocatalysts for the ORR and OER. Our results revealed that these TM/pyrrolic-N4-G candidates exhibit high electrochemical stability due to their positive dissolution potentials. Especially, the Ir/pyrrolic-N4-G can perform as a promising bifunctional electrocatalyst for both ORR and OER with the low overpotentials (ηORR = 0.34 V and ηOER = 0.32 V). Interestingly, multiple-level descriptors, including energy descriptor (ΔGOH* - ΔGO*), (ΔGOH*), structure descriptor (φ), and d-band center (ε) can well rationalize the origin of the high catalytic activity of Ir/pyrrolic-N4-G for the ORR/OER. Our findings not only further enrich the SACs, but also open a new avenue to develop novel 2D materials-based SACs for highly efficient oxygen electrocatalysts.The development of highly-efficient electrocatalysts with bifunctional catalytic activity for oxygen reduction reaction (ORR) and oxygen evolution reaction. (OER) still remains a great challenge for the large-scale application of renewable energy conversion and storage technologies. Herein, by means of comprehensive density functional theory (DFT) computations, we systematically explored the potential of pyrrolic-N doped graphene (pyrrolic-N4-G) supported various transition metal atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, Pd, W, Os, Ir, and Pt) as electrocatalysts for the ORR and OER. Our results revealed that these TM/pyrrolic-N4-G candidates exhibit high electrochemical stability due to their positive dissolution potentials. Especially, the Ir/pyrrolic-N4-G can perform as a promising bifunctional electrocatalyst for both ORR and OER with the low overpotentials (ηORR = 0.34 V and ηOER = 0.32 V). Interestingly, multiple-level descriptors, including energy descriptor (ΔGOH* - ΔGO*), (ΔGOH*), structure descriptor (φ), and d-band center (ε) can well rationalize the origin of the high catalytic activity of Ir/pyrrolic-N4-G for the ORR/OER. Our findings not only further enrich the SACs, but also open a new avenue to develop novel 2D materials-based SACs for highly efficient oxygen electrocatalysts. |
| Author | Su, Zhanhua Cai, Qinghai Li, Yafei Zhao, Zhifeng Zhao, Jingxiang Li, Xinyi |
| Author_xml | – sequence: 1 givenname: Xinyi surname: Li fullname: Li, Xinyi organization: College of Chemistry and Chemical Engineering, and Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China – sequence: 2 givenname: Zhanhua surname: Su fullname: Su, Zhanhua organization: College of Chemistry, Guangdong University of Petrochemical Technology, Maoming 525000, China – sequence: 3 givenname: Zhifeng surname: Zhao fullname: Zhao, Zhifeng email: zfzhao@gdupt.edu.cn organization: College of Chemistry, Guangdong University of Petrochemical Technology, Maoming 525000, China – sequence: 4 givenname: Qinghai surname: Cai fullname: Cai, Qinghai organization: College of Chemistry and Chemical Engineering, and Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China – sequence: 5 givenname: Yafei surname: Li fullname: Li, Yafei organization: Jiangsu Key Laboratory of New Power Batteries, Jiangsu Collaborative Innovation Centre of Biomedical Functional Materials, School of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210023, China – sequence: 6 givenname: Jingxiang surname: Zhao fullname: Zhao, Jingxiang email: zhaojingxiang@hrbnu.edu.cn organization: College of Chemistry and Chemical Engineering, and Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China |
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| Copyright | 2021 Elsevier Inc. Copyright © 2021 Elsevier Inc. All rights reserved. |
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The development of highly-efficient electrocatalysts with bifunctional catalytic activity for oxygen reduction reaction (ORR) and oxygen... The development of highly-efficient electrocatalysts with bifunctional catalytic activity for oxygen reduction reaction (ORR) and oxygen evolution reaction.... |
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| SubjectTerms | Bifunctional catalysts catalytic activity density functional theory DFT electrochemistry energy conversion graphene ORR/OER oxygen oxygen production renewable energy sources Single atom catalysts TM-N/C materials |
| Title | Single Ir atom anchored in pyrrolic-N4 doped graphene as a promising bifunctional electrocatalyst for the ORR/OER: a computational study |
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