DFT Understanding of the Oxygen Reduction to Hydrogen Peroxide on Graphene Modified by Oxygen Functional Groups

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: 128(13), P. 5590 - 5596

Published: March 25, 2024

Carbon-based materials modified with oxygen functional groups are efficient and inexpensive electrocatalysts for H2O2 production via the reduction reaction (ORR). However, how ORR proceeds on catalyst is not understood, hampering targeted design of high-performance catalysts. Here, we investigate kinetic process through density theory calculations. The results reveal an important role water in ORR. During hydrogenation OOH* to H2O2, adsorbed hydrogen atom first transfers a molecule, then another from donated OOH*. In this mode, behaves as medium which H* hydrogenates finitely distant reactant. Such model apparently reduces coadsorption energy hence barrier According proposed mechanism, −COOH has highest activity among active sites, 0.55 eV.

Language: Английский

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A review of advancements in theoretical simulation of oxygen reduction reaction and oxygen evolution reaction single-atom catalysts

Materials Today Sustainability, Journal Year: 2024, Volume and Issue: 27, P. 100876 - 100876

Published: June 8, 2024

Language: Английский

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

ACS Applied Energy Materials, Journal Year: 2024, Volume and Issue: 7(22), P. 10758 - 10769

Published: Nov. 5, 2024

Electrocatalytic nitrogen reduction reaction (NRR) for ammonia synthesis has received tremendous attention its advantages of energy conservation and environmental friendliness. However, the major challenge in implementing NRR is synthesizing suitable catalyst materials. On other hand, double-atom catalysts (DACs) are emerging as an ideal option because their multiple active sites synergetic interactions between adjacent atoms. A two-dimensional allotrope carbon-biphenylene (BPN) was experimentally synthesized with high stability, so by using DFT calculation computational hydrogen electrode model, we analyzed activity 28 dual-atom composed 3d, 4d, 5d homonuclear transition-metal dimers anchored on biphenylene (TM2@BPN). With help a five-step screening technique, four DACs were identified: Fe2@BPN, Ru2@BPN, W2@BPN, Os2@BPN. W2@BPN Ru2@BPN specifically have ultralow limiting potentials – 0.29 0.30 V, respectively. The difference ΔG(N2*) ΔG(H*) potential (UL) evolution (HER) considered selectivity descriptors, both metals could suppress competing HER. orbital projected density states (PDOS) calculated to provide better understanding N2 binding catalyst. multilevel descriptors (ΔG*N ψ) insights into origin based basic properties. In addition, electronic property calculations revealed that d-2π* coupling, which can be understood ″donation acceptance″ model. Finally, our study offers important theoretical designing efficient dual centers.

Language: Английский

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TM-N4 doped in 4,6,8-biphenylene as an efficient trifunctional electrocatalyst for oxygen reduction reaction, oxygen evolution reaction and hydrogen evolution reaction

Applied Surface Science, Journal Year: 2025, Volume and Issue: unknown, P. 162279 - 162279

Published: Jan. 1, 2025

Language: Английский

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Oxygen-Vacancy-Engineered Cr₂CO₂ Electrocatalysts for Efficient Urea Synthesis from Nitrite and Carbon Monoxide

Applied Catalysis B Environment and Energy, Journal Year: 2025, Volume and Issue: unknown, P. 125327 - 125327

Published: March 1, 2025

Language: Английский

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