Selecting dual atomic clusters supported on two-dimensional biphenylene with significantly optimized capability to reduce carbon monoxide

Wang, Zhongwei; Yin, Zhili; Gao, Yan; Wang, Haifeng; Gao, Junfeng; Zhao, Jijun

doi:10.1039/d3ta06525a

J. Mater. Chem. A

2024

DOI: 10.1039/d3ta06525a

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Selecting dual atomic clusters supported on two-dimensional biphenylene with significantly optimized capability to reduce carbon monoxide

Zhongwei Wang,

Zhili Yin,

Yan Gao

et al.

Abstract: Four dual-atomic clusters supported on two-dimensional biphenylene were identified from 28 TM2@BPN candidates, which can surpass the activity benchmarks for metals and achieve efficient CORR.

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Cited by 3 publications

References 61 publications

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Do we achieve “1 + 1 > 2” in dual-atom or dual-single-atom catalysts?

Yang,

Xu,

2024

Coordination Chemistry Reviews

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Do we achieve “1 + 1 > 2” in dual-atom or dual-single-atom catalysts?

Yang,

Xu,

2024

Coordination Chemistry Reviews

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Hydroxyl-assisted globally spontaneous dynamic oxygen migration on biphenylene

Huo,

Zhou,

Situ

et al. 2024

Physica E: Low-dimensional Systems and Nanostructures

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Theoretical Establishment and Screening of Double-Atom Catalysts Supported on Biphenylene for an Efficient Electrocatalytic Nitrogen Reduction Reaction

Pandiyan,

Dhanthala Chittibabu,

Chen

2024

ACS Appl. Energy Mater.

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Electrocatalytic nitrogen reduction reaction (NRR) for ammonia synthesis has received tremendous attention for its advantages of energy conservation and environmental friendliness. However, the major challenge in implementing the NRR is synthesizing suitable catalyst materials. On the other hand, double-atom catalysts (DACs) are emerging as an ideal option for NRR because of their multiple active sites and synergetic interactions between the adjacent atoms. A two-dimensional allotrope of carbon-biphenylene (BPN) was experimentally synthesized with high stability, so by using DFT calculation and the computational hydrogen electrode model, we analyzed the nitrogen activity and reduction reaction of 28 dual-atom catalysts (DACs) composed of 3d, 4d, and 5d homonuclear transition-metal dimers anchored on biphenylene (TM 2 @BPN). With the help of a five-step screening technique, four homonuclear DACs were identified: Fe 2 @BPN, Ru 2 @BPN, W 2 @BPN, and Os 2 @BPN. W 2 @BPN and Ru 2 @BPN specifically have ultralow limiting potentials of − 0.29 and − 0.30 V, respectively. The difference between ΔG(N 2 *) − ΔG(H*) and the limiting potential (U L ) of NRR and hydrogen evolution reaction (HER) were considered as the selectivity descriptors, and both metals could suppress the competing HER. The orbital projected density of states (PDOS) was calculated to provide a better understanding of N 2 binding on the catalyst. The multilevel descriptors (ΔG *N and ψ) provide insights into the origin of NRR activity based on energy and basic properties. In addition, electronic property calculations revealed that NRR activity is based on d-2π* coupling, which can be understood by the ″donation and acceptance″ model. Finally, our study offers important theoretical insights into designing efficient NRR catalysts with dual active centers.

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Selecting dual atomic clusters supported on two-dimensional biphenylene with significantly optimized capability to reduce carbon monoxide

Abstract: Four dual-atomic clusters supported on two-dimensional biphenylene were identified from 28 TM2@BPN candidates, which can surpass the activity benchmarks for metals and achieve efficient CORR.

Cited by 3 publications

References 61 publications

Do we achieve “1 + 1 > 2” in dual-atom or dual-single-atom catalysts?

Do we achieve “1 + 1 > 2” in dual-atom or dual-single-atom catalysts?

Hydroxyl-assisted globally spontaneous dynamic oxygen migration on biphenylene

Theoretical Establishment and Screening of Double-Atom Catalysts Supported on Biphenylene for an Efficient Electrocatalytic Nitrogen Reduction Reaction

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