A bifunctional two dimensional TM<sub>3</sub>(HHTP)<sub>2</sub>monolayer and its variations for oxygen electrode reactions

Xiao, Beibei; Liu, H. Y.; Jiang, Xiaobao; Yu, Zhicheng; Jiang, Qi–Chuan

doi:10.1039/c7ra09974f

Cited by 23 publications

(17 citation statements)

References 42 publications

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“…The CHE model has been successfully applied for developing the novel electrocatalysts with prominent ORR performances, where the DFT calculations are in line with the experimental results (Nørskov et al, 2004 ; Greeley et al, 2009 ; Favaro et al, 2015 ; Lang et al, 2015 ; Jia et al, 2016 ; Tang et al, 2016 ; Liu et al, 2017 ; Li et al, 2018 ; Xu et al, 2018 ). Furthermore, the PBE/DNP method in Dmol 3 code has been widely employed for evaluating the potential of the TM-based carbon electrocatalysts (Wang et al, 2015 , 2016b ; Hou et al, 2016 ; Xiao et al, 2017 ). Therefore, the reliability of the mentioned approach is confirmed.…”

Section: Methodsmentioning

confidence: 99%

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

et al. 2018

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Polymer electrolyte membrane fuel cells (PEMFCs) are one of the most prominent clean energy technologies designed to achieve hydrogen utilization and solve problems such as low efficiency and high pollution associated with fossil fuel combustion. In order to bring about PEMFC commercialization, especially for automobile applications, developing high-activity and -selectivity catalysts for the oxygen reduction reaction (ORR) is of critical importance. Based on the density functional theory, the catalytic activity of the conductive, two-dimensional metal–organic frameworks TM3(HITP)2 monolayer (where HITP = hexaiminotriphenylene; TM = Ni, Co, Fe, Pd, Rh, Ru, Pt, Ir, and Os) for ORR has been investigated systematically. Furthermore, the classical volcano curves of the ORR activity, as a function of the OH binding, are found where the Ni, Pd, and Pt located at the weak binding side suffer from the sluggish *OOH formation and prefer the inefficient 2e− mechanism, while for other elements belonging to the strong binding side, the reactions are hindered by the poison due to ORR intermediates. Based on the free energy profiles, the corresponding overpotentials μORR exhibit the inverted volcano curve as a function of the atomic number of the 3d/4d/5d TM active center in the same period. Based on the μORR data, ORR activity decreases in the order of Ir > Co ≈ Rh > Ni ≈ Pd > Pt ≈ Fe > Ru > Os. Herein, the Co, Rh, and Ir central atoms exhibit enhanced catalytic activity in combination with the desirable selectivity of the O2 reduction to H2O. This systematic work may open new avenues for the development of high-performance non-PGM catalysts for practical applications of ORR.

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Section: Methodsmentioning

confidence: 99%

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

et al. 2018

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“…The conductive MOFs composed of aromatic ring backbone with specific functional groups coordinated to metal ions effectively catalyze the ORR and/or OER 97 . Work by Jiang et al 98 shows the catalytic activity of conductive TM 3 (HHTP) 2 (TM = Fe, Co, Ni) and its variants of TMX 4 (X = O, S, Se) on bifunctional ORR/OER using the density functional theory (DFT) calculations 98 . It is found that the adsorption capacity of TM 3 (HHTP) 2 is mainly determined by the metal center (in the order of Fe > Co > Ni), while the ligand shows less effects.…”

Section: Conductive Mofs Towards Electrochemical Energy‐related Applimentioning

confidence: 99%

“…97 Work by Jiang et al 98 shows the catalytic activity of conductive TM 3 (HHTP) 2 (TM = Fe, Co, Ni) and its variants of TMX 4 (X = O, S, Se) on bifunctional ORR/OER using the density functional theory (DFT) calculations. 98 It is found that the adsorption capacity of TM 3 (HHTP) 2 is mainly determined by the metal center (in the order of Fe > Co > Ni), while the ligand shows less effects. Meanwhile, such bimetallic conductive MOFs are also an effective catalyst for the ORR.…”

Section: Electrocatalysismentioning

confidence: 99%

Conductive metal‐organic frameworks: Recent advances in electrochemical energy‐related applications and perspectives

et al. 2020

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Metal‐organic frameworks (MOFs), typically constructed with metallic nodes and organic linkers, have influenced the development of modular solid materials. Their adjustable molecular structure provides a remarkable variety of MOF‐based solid‐state structures towards diverse applications. However, the low conductivity of traditional MOFs extremely hinders their applications in electronic and electrochemical devices. The emerging conductive MOFs, generally possessing two‐dimensional layered structures, are endowed with both the structural merits of common MOFs and exceptional electronic/ionic conductivities. Besides, the selection and optimization of ligands and metal centers, as well as synthetic methods enormously affects the intrinsic conductivity of conductive MOFs. The distinctive crystal structures and superb conductivity promise their appealing applications in electrochemical energy‐related fields. In the review, we mainly summarize representative crystal features, conducting mechanisms and recent advances in rational design and synthesis of conductive MOFs, along with their versatile applications as electrodes for electrochemical capacitors and rechargeable batteries, and as catalysts towards electrocatalysis. Finally, the involved challenges and future trends/prospects of the conductive MOFs for electrochemical energy‐related applications are further proposed.

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“…Inspired by the MN 4 motif of porphyrins as an active site [226] or embedded MN 2 in g‐C 3 N 4 for efficient oxygen electrode reactions, [227] Xiao et al. demonstrated the ability of MX 4 motif (where M=Fe, Co, Ni, X=O, S, Se) of extended triphenylene monolayer as an electrocatalyst for bifunctional ORR/OER activities [228] . The DFT study showed the metal dominancy on adsorption in the order of Fe>Co>Ni, with minor contribution stemming from the ligands.…”

Section: Electrochemical Applicationsmentioning

confidence: 99%

Conductive Metal‐Organic Frameworks: Electronic Structure and Electrochemical Applications

Nath

Asha

Mandal

2021

Chemistry A European J

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Smarter and minimization of devices are consistently substantial to shape the energy landscape. Significant amounts of endeavours have come forward as promising steps to surmount this formidable challenge. It is undeniable that material scientists were contemplating smarter material beyond purely inorganic or organic materials. To our delight, metal‐organic frameworks (MOFs), an inorganic‐organic hybrid scaffold with unprecedented tunability and smart functionalities, have recently started their journey as an alternative. In this review, we focus on such propitious potential of MOFs that was untapped over a long time. We cover the synthetic strategies and (or) post‐synthetic modifications towards the formation of conductive MOFs and their underlying concepts of charge transfer with structural aspects. We addressed theoretical calculations with the experimental outcomes and spectroelectrochemistry, which will trigger vigorous impetus about intrinsic electronic behaviour of the conductive frameworks. Finally, we discussed electrocatalysts and energy storage devices stemming from conductive MOFs to meet energy demand in the near future.

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A bifunctional two dimensional TM₃(HHTP)₂monolayer and its variations for oxygen electrode reactions

Abstract: To achieve renewable energy technologies, low-cost electrocatalysts for the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) are required to replace Pt and IrO2/RuO2 catalysts.

Cited by 23 publications

References 42 publications

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

Conductive metal‐organic frameworks: Recent advances in electrochemical energy‐related applications and perspectives

Conductive Metal‐Organic Frameworks: Electronic Structure and Electrochemical Applications

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A bifunctional two dimensional TM3(HHTP)2monolayer and its variations for oxygen electrode reactions

Abstract: To achieve renewable energy technologies, low-cost electrocatalysts for the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) are required to replace Pt and IrO2/RuO2 catalysts.

Cited by 23 publications

References 42 publications

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study

Conductive metal‐organic frameworks: Recent advances in electrochemical energy‐related applications and perspectives

Conductive Metal‐Organic Frameworks: Electronic Structure and Electrochemical Applications

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A bifunctional two dimensional TM₃(HHTP)₂monolayer and its variations for oxygen electrode reactions