Evaluating the catalytic activity of transition metal dimers for the oxygen reduction reaction

Liang, Zhao; Luo, Mingming; Chen, Ming-Wei; Liu, Chao; Peera, Shaik Gouse; Qi, Xiaopeng; Liu, Juan; Kumar, U. Pramod

doi:10.1016/j.jcis.2020.02.034

Cited by 42 publications

(24 citation statements)

References 49 publications

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“…A similar linear relation between E ads,HO and E ads,O has been reported previously by Nørskov 67 , Liu 68 , and coworkers, which can be ascribed to both HO • and O •• preferring the same adsorption sites on the surfaces. Substituting in Eq.…”

Section: Methodssupporting

confidence: 87%

Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening

Wang

Wu²,

Zheng

et al. 2021

Nat Commun

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The activity of nanomaterials (NMs) in catalytically scavenging superoxide anions mimics that of superoxide dismutase (SOD). Although dozens of NMs have been demonstrated to possess such activity, the underlying principles are unclear, hindering the discovery of NMs as the novel SOD mimics. In this work, we use density functional theory calculations to study the thermodynamics and kinetics of the catalytic processes, and we develop two principles, namely, an energy level principle and an adsorption energy principle, for the activity. The first principle quantitatively describes the role of the intermediate frontier molecular orbital in transferring electrons for catalysis. The second one quantitatively describes the competition between the desired catalytic reaction and undesired side reactions. The ability of the principles to predict the SOD-like activities of metal-organic frameworks were verified by experiments. Both principles can be easily implemented in computer programs to computationally screen NMs with the intrinsic SOD-like activity.

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Section: Methodssupporting

confidence: 87%

Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening

Wang

Wu²,

Zheng

et al. 2021

Nat Commun

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“…[ 34,83 ] Metal dimers supported on 2D materials also consist of a large portion of DACs, but currently, experimental evidence is lacking. Recent theoretical investigations fill this gap by predicting that Co–Co on C 2 N, [ 84 ] Cu–Fe, Ni–Cu, [ 52a ] Co–Pt, [ 89 ] Fe–Co, [ 85 ] and Co–Zn [ 86 ] on NG and hydroxyl‐group‐modified metal (Ni, Co, and Fe) dimers on defected graphene [ 87 ] are potential candidates for ORR DACs. C 2 N monolayers with a size of 0.83 nm and well‐ordered vacancies terminated by sp 2 ‐bonded nitrogen atoms can provide enough space to hold metal dimers and are thus promising for constructing stable DACs.…”

Section: Practical Applications Of Dacs In Heterogeneous Catalysismentioning

confidence: 99%

“More is Different:” Synergistic Effect and Structural Engineering in Double‐Atom Catalysts

Ying

Luo

Qiao

et al. 2020

Adv Funct Materials

207

158

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Double-atom catalysts (DACs) have emerged as a novel frontier in heterogeneous catalysis because the synergistic effect between adjacent active sites can promote their catalytic activity while maintaining high atomic utilization efficiency, good selectivity, and high stability originating from the atomically dispersed nature. In this review, the recent progress in both experimental and theoretical research on DACs for various catalytic reactions is focused. Specifically, the central tasks in the design of DACs-manipulating the synergistic effect and engineering atomic and electronic structures of catalysts-are systematically reviewed, along with the prevailing experimental, characterization, and computational modeling approaches. Furthermore, the practical applications of DACs in water splitting, oxygen reduction reaction, nitrogen reduction reaction, and carbon dioxide reduction reaction are addressed. Finally, the future challenges for DACs are summarized and an outlook on the further investigations of DACs toward heterogeneous catalysis in high-performance energy and environmental applications is provided.

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“…Experimentally, TM dimer embedded 2D materials, including graphene, [23] graphitic carbon nitride (g‐C 3 N 4 ), [24,25] and nitrogen‐doped carbons, [26,27] have been successfully synthesized. The corresponding atomic structure determined by experiments and DFT calculations [8,17,24,28–32] contain the graphene support with vacancies and active moieties. The active moiety is composed of two homo or hetero TM atoms and six N atoms (Figure 1a).…”

Section: Resultsmentioning

confidence: 99%

Synergistic Effect of Active Sites of Double‐Atom Catalysts for Nitrogen Reduction Reaction

et al. 2021

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Nitrogen fixation to produce ammonia is a vital process since nitrogen is an essential element for the human body. Industrial nitrogen fixation mainly relies on the Haber‐Bosch process. However, this process requires huge energy consumption and leads to pollution emission. In this study, the behaviors of intermediates in the nitrogen reduction reaction (NRR) are investigated for fifteen double‐atom catalysts (DACs) through density functional theory calculations, revealing that under the synergistic effect of active sites on appropriate DACs, intermediates can be adsorbed through different configurations according to the activity improvement needs. VFe−N−C shows the best catalytic activity for electrochemical NRR with a limiting potential of −0.36 V vs. the reversible hydrogen electrode. The proposed synergistic effect of active sites on DACs for NRR could provide a new method for design of NRR catalysts.

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Evaluating the catalytic activity of transition metal dimers for the oxygen reduction reaction

Cited by 42 publications

References 49 publications

Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening

Accelerated discovery of superoxide-dismutase nanozymes via high-throughput computational screening

“More is Different:” Synergistic Effect and Structural Engineering in Double‐Atom Catalysts

Synergistic Effect of Active Sites of Double‐Atom Catalysts for Nitrogen Reduction Reaction

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