Molecular dynamics for electrocatalysis: Mechanism explanation and performance prediction

Wang, Yue; Shao, Haodong; Zhang, Chengxu; Li, Feng; Zhao, Jian-Qiang; Zhu, Jianxi; Leung, Michael K.H.; Hu, Jue

doi:10.1016/j.enrev.2023.100028

Cited by 6 publications

(3 citation statements)

References 125 publications

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“…44 It is widely believed that this MOOH species is the actual active component for alkaline electrocatalytic OER. 45 The structure and chemical composition of MOF-Br were further investigated using XPS, Raman, and XRD after conducting the OER stability test. In addition, the XRD results also confirmed the phase transition of MOF-Br and MOF-H from an Fe-based MOF framework to FeOOH (PDF#29-0713), which remained stable over an extended period of time (Figures 6a and S7).…”

Section: Resultsmentioning

confidence: 99%

“…During the process of OER, the surfaces of electrocatalysts based on MOFs typically undergo reconstruction, resulting in the formation of MOOH with high oxidation states . It is widely believed that this MOOH species is the actual active component for alkaline electrocatalytic OER . The structure and chemical composition of MOF-Br were further investigated using XPS, Raman, and XRD after conducting the OER stability test.…”

Section: Resultsmentioning

confidence: 99%

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Halogen-Modified Iron-Based Metal–Organic Frameworks for Remarkably Improved Electrocatalytic Oxygen Evolution

Qi,

Zhang,

Zhang

et al. 2024

J. Phys. Chem. C

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Iron-based metal−organic frameworks (MOFs) have shown potential as catalysts for the electrocatalysis oxygen evolution reaction (OER). Despite numerous methods being employed to enhance the OER performance of MOFs, the influence of halogen-containing linkers on the electronic structure of iron-based MOF catalysts remains unexplored. In this study, a series of Fe-based MOFs (denoted as MOF-R, where R = H, Cl, or Br) with comparable structures are synthesized by changing the organic linkers coordinated with the Fe metal active center, with the aim of investigating the influence of halogen-containing linkers on the OER activity. Significantly, MOF-Br exhibited superior OER activity compared to MOF-Cl and MOF-H. Density functional theory calculations reveal that the tuning of halogen groups on organic linkers can modulate the electronic structure of the metal active sites and effectively regulate the adsorption behavior of key intermediates near the optimal d-band center, leading to the enhancement of electroactivity. Notably, the brominesubstituted MOF-Br catalyst displayed remarkable intrinsic OER activity, including a low overpotential of 251.2 mV at a current density of 10 mA cm −2 and a low Tafel slope of 44.5 mV dec −1 , surpassing the halogen-unsubstituted MOF-H (262.6 mV and 63.4 mV dec −1 ) and commercial IrO 2 (335.3 mV and 98.6 mV dec −1 ). Moreover, the high turnover frequency at an overpotential of 300 mV was measured to be 0.537 s −1 , which is 30 times greater than that of the commercial IrO 2 catalyst (0.018 s −1 ). This research offers a potential strategy for designing MOF electrocatalysts with superior OER activity, laying a solid foundation for the rational design and synthesis of excellent OER electrocatalysts in the future.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Halogen-Modified Iron-Based Metal–Organic Frameworks for Remarkably Improved Electrocatalytic Oxygen Evolution

Qi,

Zhang,

Zhang

et al. 2024

J. Phys. Chem. C

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“…Depending on the different methods of force calculation, MD simulations can be categorized into classical MD (CMD), ab initio MD (AIMD), and reactive MD (RMD). 118 In AIMD, interaction forces are calculated using an ab initio method, while in CMD, a classical potential energy function with a particular mathematical form is employed to represent interatomic interactions. In RMD, the interactions among atoms are characterized by their bond order, and divide into angles, bonds, dihedral angles, coulombs, van der Waals, conjugates, and adjustments.…”

Section: Brief Theoretical Methods For Electrochemical Water Splittingmentioning

confidence: 99%

Computational chemistry for water-splitting electrocatalysis

Miao,

Jia,

Cao

et al. 2024

Chem. Soc. Rev.

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Metal‐Organic Framework (MOF)‐Based Clean Energy Conversion: Recent Advances in Unlocking its Underlying Mechanisms

Zhu,

Duan,

Chen

2023

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Carbon neutrality is an important goal for humanity . As an eco‐friendly technology, electrocatalytic clean energy conversion technology has emerged in the 21st century. Currently, metal‐organic framework (MOF)‐based electrocatalysis, including oxygen reduction reaction (ORR), oxygen evolution reaction (OER), hydrogen evolution reaction (HER), hydrogen oxidation reaction (HOR), carbon dioxide reduction reaction (CO2RR), nitrogen reduction reaction (NRR), are the mainstream energy catalytic reactions, which are driven by electrocatalysis. In this paper, the current advanced characterizations for the analyses of MOF‐based electrocatalytic energy reactions have been described in details, such as density function theory (DFT), machine learning, operando/in situ characterization, which provide in‐depth analyses of the reaction mechanisms related to the above reactions reported in the past years. The practical applications that have been developed for some of the responses that are of application values, such as fuel cells, metal‐air batteries, and water splitting have also been demonstrated. This paper aims to maximize the potential of MOF‐based electrocatalysts in the field of energy catalysis, and to shed light on the development of current intense energy situations.

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Molecular dynamics for electrocatalysis: Mechanism explanation and performance prediction

Cited by 6 publications

References 125 publications

Halogen-Modified Iron-Based Metal–Organic Frameworks for Remarkably Improved Electrocatalytic Oxygen Evolution

Halogen-Modified Iron-Based Metal–Organic Frameworks for Remarkably Improved Electrocatalytic Oxygen Evolution

Computational chemistry for water-splitting electrocatalysis

Metal‐Organic Framework (MOF)‐Based Clean Energy Conversion: Recent Advances in Unlocking its Underlying Mechanisms

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