A novel 2D Co3(HADQ)2 metal-organic framework as a highly active and stable electrocatalyst for acidic oxygen reduction

Iqbal, Rashid; Ali, Sajjad; Yasin, Ghulam; Ibraheem, Shumaila; Tabish, Mohammad; Hamza, Mathar; Chen, Henan; Xu, Hu; Zeng, Jie; Zhao, Wei

doi:10.1016/j.cej.2021.132642

Cited by 43 publications

(38 citation statements)

References 79 publications

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“…So far, most experimental work is the result of tedious and time‐consuming trial‐and‐error methods [8–11]. Experimentally, it is very difficult to explore large chemical space due to very expensive chemicals, difficult synthesis procedures, and tedious purification steps [12–14].…”

Section: Introductionmentioning

confidence: 99%

The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells

Katubi

Pembere

Mehboob

et al. 2022

Int J of Quantum Chemistry

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Indeed, a proper understanding of materials is necessary to get the full benefit from them. For this purpose, multiscale computational modeling is the ultimate need. For machine learning analysis, data is collected from the literature. Machine learning analysis is performed using molecular descriptors as independent parameters and power conversion efficiency (PCE) as dependent property. Various machine learning models are tried. The support vector machine (SVM) model has outperformed others. New donor materials that are small molecules are designed using both well‐known and new building blocks. Their PCE is predicted using a SVM model. The top 10 small molecule donors are further studied using density functional theory calculations. Their electronic behavior is studied. Reorganization energy, exciton binding energy and transfer integral are also calculated. Finally, the best three small molecule donors are selected for molecular dynamics simulations. Molecular packing and mixing of active layer materials is studied using radial distribution function. Our proposed framework has the ability to design potential donor materials in short time with marginal computational cost.

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Section: Introductionmentioning

confidence: 99%

The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells

Katubi

Pembere

Mehboob

et al. 2022

Int J of Quantum Chemistry

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“…However, for Co 3 (HHTT) 2 , the only downward step changes to the formation of *OH at U = 1.23 V. The η ORR values of Fe 3 (HHTT) 2 , Co 3 (HHTT) 2 , Rh 3 (HHTT) 2 , and Ir 3 (HHTT) 2 are calculated to be 0.35, 0.24, 0.31, and 0.29 V, respectively, which are all smaller than that on other M 3 (HHTT) 2 catalysts and the Pt(111) surface (0.45 V) . In addition, the calculated catalytic activity of these four catalysts is also higher than that of the other MOF materials, such as Mn/Fe–HIB–MOF (0.43 V) and Co 3 (HADQ) 2 (0.37 V) …”

Section: Resultsmentioning

confidence: 79%

“…49 In addition, the calculated catalytic activity of these four catalysts is also higher than that of the other MOF materials, such as Mn/ Fe−HIB−MOF (0.43 V) 50 and Co 3 (HADQ) 2 (0.37 V). 51 In addition, Cr Poisoning-Resistant Performance. An ORR catalyst with an excellent performance should not only have good catalytic activity but also have good poisoning tolerance.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

Two-Dimensional Metal–Organic Frameworks as Ultrahigh-Performance Electrocatalysts for the Fuel Cell Cathode: A First-Principles Study

Chen

Luo

2022

Langmuir

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Except for metal−organic frameworks (MOFs) with traditional metal− nitrogen sites, MOFs with metal−oxygen sites may also possess good oxygen reduction reaction (ORR) catalytic activity due to their unique electronic structures. Herein, using density functional theory methods, the ORR performances of a series of M 3 (HHTT) 2 (where M is a 3d, 4d, or 5d transition metal and HHTT is 2,3,7,8,12,13hexahydroxytetraazanaphthotetraphene)) catalysts are explored. The binding energy (ΔE species ) results suggest that the binding energy of *OH (ΔE *OH ) shows a good linear relationship with the binding energies of *O and *OOH (ΔE *O and ΔE *OOH , respectively), indicating that ΔE *OH can serve as a descriptor to reflect the catalytic activity of M 3 (HHTT) 2 . In addition, the volcano plot suggests that M 3 (HHTT) 2 catalysts with a moderate binding strength of the intermediate *OH (0.6 eV < ΔE *OH < 0.9 eV) show relatively high ORR activity. Therefore, four highly active ORR catalysts are screened out, namely, Fe 3 (HHTT) 2 , Co 3 (HHTT) 2 , Rh 3 (HHTT) 2 , and Ir 3 (HHTT) 2 , which possess very small overpotentials of 0.35, 0.24, 0.31, and 0.29 V, respectively. Their potential-determining step is the reduction of O 2 to the intermediate *OOH. It is encouraging that the theoretically lowest overpotential of this kind of catalyst is 0.21 V, which is superior to that on Pt(111). Moreover, Co 3 (HHTT) 2 has excellent poisoning-tolerance ability for impurity gases (CO, NO, and SO 2 ) as well as fuel molecules (CH 3 OH and HCOOH).

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“…Stability is a critical assessment of whether a catalyst could put into application . In the electrochemical performance tests, it has been demonstrated that WO 3 /CoP exhibits stable electrochemical activity in both acidic and alkaline solutions.…”

Section: Resultsmentioning

confidence: 99%

“…Stability is a critical assessment of whether a catalyst could put into application. 38 In the electrochemical performance tests, it has been demonstrated that WO 3 /CoP exhibits stable electrochemical activity in both acidic and alkaline solutions. In order to further explore the structural stability of the catalyst, SEM and TEM characterizations were carried out.…”

Section: Resultsmentioning

confidence: 99%

Constructing a Highly Active Amorphous WO₃/Crystalline CoP Interface for Enhanced Hydrogen Evolution at Different pH Values

Liu

Zhang

et al. 2022

ACS Appl. Energy Mater.

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Hydrogen evolution through electrolysis of water is an effective approach to the current energy shortage, attracting extensive research attention. Herein, we constructed an amorphous WO3/crystalline CoP (WO3/CoP) heterostructure electrocatalyst by a facile two-step hydrothermal method followed by low-temperature phosphatization. Results of the electrocatalytic performance test revealed that WO3/CoP displays extraordinarily robust stability and efficient hydrogen evolution reaction (HER) activity, which only needs overpotentials of 49 and 69 mV to deliver a current density of 10 mA cm–2 in alkaline and acid medium, respectively. Further studies confirmed that amorphous WO3 is wrapped around crystalline CoP and the rich amorphous–crystalline heterojunction interfaces directly optimized the adsorption energy of the intermediate by the downshift of P 2p and upshift of Co 2p orbits. Moreover, the interface between the amorphous WO3 and crystalline CoP is essential to boost the reaction kinetics because the amorphous phase with many unsaturated bonds directly facilitates the adsorption of reactants and crystalline CoP with superior conductivity accelerates the transfer of electrons. This study provides a facile and feasible approach for constructing a crystalline/amorphous heterojunction catalyst for hydrogen generation.

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A novel 2D Co3(HADQ)2 metal-organic framework as a highly active and stable electrocatalyst for acidic oxygen reduction

Cited by 43 publications

References 79 publications

The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells

The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells

Two-Dimensional Metal–Organic Frameworks as Ultrahigh-Performance Electrocatalysts for the Fuel Cell Cathode: A First-Principles Study

Constructing a Highly Active Amorphous WO₃/Crystalline CoP Interface for Enhanced Hydrogen Evolution at Different pH Values

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A novel 2D Co3(HADQ)2 metal-organic framework as a highly active and stable electrocatalyst for acidic oxygen reduction

Cited by 43 publications

References 79 publications

The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells

The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells

Two-Dimensional Metal–Organic Frameworks as Ultrahigh-Performance Electrocatalysts for the Fuel Cell Cathode: A First-Principles Study

Constructing a Highly Active Amorphous WO3/Crystalline CoP Interface for Enhanced Hydrogen Evolution at Different pH Values

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Constructing a Highly Active Amorphous WO₃/Crystalline CoP Interface for Enhanced Hydrogen Evolution at Different pH Values