First-principles calculations insight into non-noble-metal bifunctional electrocatalysts for zinc–air batteries DOI

W.W. Zhang,

Yue Wang, Yongjun Li

et al.

Applied Energy, Journal Year: 2025, Volume and Issue: 391, P. 125925 - 125925

Published: April 13, 2025

Language: Английский

Reaction Mechanism of Rapid CO Electroreduction to Propylene and Cyclopropane (C3+) over Triple Atom Catalysts DOI
Mohsen Tamtaji, Soonho Kwon, Charles B. Musgrave

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(38), P. 50567 - 50575

Published: June 26, 2024

The carbon monoxide reduction reaction (CORR) toward C2+ and C3+ products such as propylene cyclopropane can not only reduce anthropogenic emissions of CO CO2 but also produce value-added organic chemicals for polymer pharmaceutical industries. Here, we introduce the concept triple atom catalysts (TACs) that have three intrinsically strained active metal centers reducing to products. We applied grand canonical potential kinetics (GCP-K) screen 12 transition metals (M) supported by nitrogen-doped graphene denoted M3N7, where M stands Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, Au. sought with favorable binding, hydrogen C–C dimerization energetics, identifying Fe3N7 Ir3N7 best candidates. then studied entire mechanism from C3H6 C2H4 a function via, respectively, 12-electron 8-electron transfer pathways on Ir3N7. Density functional theory (DFT) predicts an overpotential 0.17 VRHE 0.42 at 298.15 K pH = 7. Also, DFT 0.15 ethylene. This work provides fundamental insights into design advanced synthesis room temperature.

Language: Английский

Citations

4
Structured-Defect Engineering of Hexagonal Boron Nitride for Identified Visible Single-Photon Emitters DOI Creative Commons

Tsz Wing Tang,

Ritika Ritika, Mohsen Tamtaji

et al.

ACS Nano, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 28, 2025

Visible-range single-photon emitters (SPEs), based on hexagonal boron nitride (hBN), with exceptional optical performance have become an outstanding candidate for quantum technology. However, the control of carbon defect structures to obtain uniform and confined band structure remains elusive, restricting their integration into on-chip devices. Here, we demonstrate tuning hBN precisely emission in SPEs. The engineering from CB (carbon substituted at site) C2B–CN doped two sites one nitrogen conversion is realized by regulating concentration 0.0005 % 0.082 Cu substrates adjust diffusion during CVD process. Meanwhile, zero-phonon line exhibits a precise shift range 600–610 nm 630–640 nm; these shifts spectral features are further supported density functional theory results, reflected changes structure, vibrational degrees freedom, electronic transitions. SPE spectrum serves as valuable tool identifying footprint point change. Our project offers evidence achieving structured tailored properties showcases potential advanced 2D material

Language: Английский

Citations

0
Advancing polynary-atom catalysts: customization, preparation and utilization DOI
Beibei Li,

Conglei Xu,

Yifei Wang

et al.

Journal of Energy Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Language: Английский

Citations

0
Two is superior to one: Bi-metallic low-nuclearity catalysts for advanced catalytic applications DOI Creative Commons
Megha A. Deshmukh, Aristides Bakandritsos, Sharad Kumar Sachan

et al.

Applied Materials Today, Journal Year: 2025, Volume and Issue: 44, P. 102716 - 102716

Published: April 11, 2025

Language: Английский

Citations

0
First-principles calculations insight into non-noble-metal bifunctional electrocatalysts for zinc–air batteries DOI

W.W. Zhang,

Yue Wang, Yongjun Li

et al.

Applied Energy, Journal Year: 2025, Volume and Issue: 391, P. 125925 - 125925

Published: April 13, 2025

Language: Английский

Citations

0