cAIMD Simulations Guided Design of Atomic Praseodymium Doping In–Bi Nanofibers for High‐Energy‐Efficiency CO₂ Electrolysis to Formate in Ultra‐Wide Potential Window

Advanced Functional Materials, Год журнала: 2024, Номер unknown

Опубликована: Май 2, 2024

Abstract The electrochemical CO 2 reduction reaction (ECO RR) has emerged as a promising technology for achieving carbon neutralization. Even though considerable efforts are dedicated to gain deep insight into the understanding of ECO RR on mechanism level through density functional theory (DFT) studies, effects solvent molecules and temperature have long been neglected by conventional DFT calculations consequence limitations in current technologies computational power supercomputers. Under this context, lack comprehensive over energy changes derived from only concern free between intermediates arouse an urgent call exploring feasible calculation options toward generalized theoretical study. Here, systematic study is provided via constrained ab initio molecular dynamics (cAIMD) simulations, which water taken consideration guide synthesis single‐atom alloy (SAA) catalyst. Consequently, resultant Pr 0.05 /InBi achieves maximum Faradic efficiency (FE) 96.4% efficacy (EE) 59.41% formate. This work offers novel approach design screening SAA catalysts, presenting foreseeable future accelerating industrial application process RR.

Язык: Английский

---

The latest advances in the deep reconstruction of pre-catalysts for the oxygen evolution reaction

Journal of Alloys and Compounds, Год журнала: 2024, Номер unknown, С. 177225 - 177225

Опубликована: Окт. 1, 2024

Язык: Английский

---

Enhanced photocatalytic NO removal over defective Bi-modified Bi2MoO6 nanosheets: The inhibition of toxic NO2 intermediate via high oxygen concentration

Separation and Purification Technology, Год журнала: 2025, Номер 363, С. 132131 - 132131

Опубликована: Фев. 26, 2025

Язык: Английский

---

In-situ reconstruction of electrocatalysts for efficient energy and environmental electrocatalytic reactions

Materials Science and Engineering R Reports, Год журнала: 2025, Номер 164, С. 100978 - 100978

Опубликована: Март 23, 2025

Язык: Английский

---

Quantum-dot-like Bi/Bi2O2CO3 heterostructures via in situ MOF reconstruction toward efficient CO2-to-Formate conversion over a wide potential window

Applied Surface Science, Год журнала: 2025, Номер unknown, С. 163351 - 163351

Опубликована: Апрель 1, 2025

Язык: Английский

---

Enhanced Electron-Coupled Proton Transfer in Pt/Bi₂MoO₆ for Improved Photocatalytic CO₂ Reduction

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Май 22, 2025

The slow rate of electron-coupled proton transfer currently limits the efficiency photocatalytic carbon dioxide (CO2) reduction. To address this challenge, we utilize Pt-loaded Bi2MoO6 ultrathin nanosheets, prepared via photodeposition, to enhance separation and photogenerated charges. This approach significantly improves boosts CO2 reduction performance. With 0.8% platinum loading, CO CH4 generation rates reach 60.23 130.2 μmol g-1 h-1, respectively, which are 3 times 2.7 higher than those pure Bi2MoO6. presence Pt increases electron density on photocatalyst surface, facilitating more efficient coupling. is produced through *COOH protonation, while formed HCOOH-HCHO-CH3OH-CH4 reaction pathway. study underscores critical role in enhancing performance offers valuable insights for designing effective photocatalysts.

Язык: Английский

---

Continuously Adjustable Thickness of Bi₂MoO₆ Nanosheets Enhances Photocatalytic Oxidation

ACS Omega, Год журнала: 2024, Номер unknown

Опубликована: Май 8, 2024

In this study, two-dimensional (2D) nanosheet photocatalysts of Bi2MoO6 with varying thicknesses were synthesized by adjusting the temperature during hydrothermal reaction. The thinnest reached an approximate thickness ∼4 nm, while thickest measured only ∼16 nm. photocatalytic performance for Rhodamine B (RhB) degradation was found to be most effective nanosheet, displaying a rate constant 0.11 min–1. This 2.5 times higher than that observed nm thick photocatalyst. enhanced thinner nanostructure can attributed improved separation and migration photogenerated charges. Additionally, study identified hydroxyl radicals (•OH) superoxide (•O2–) as crucial oxidative species, contributing efficient mineralization RhB dye. work highlights controllable synthesis 2D materials their specific applications in oxidation.

Язык: Английский

---

PAN-assisted preparation of Bi2MoO6 with enhanced photocatalytic CO2 reduction performance

Materials Chemistry and Physics, Год журнала: 2024, Номер 326, С. 129860 - 129860

Опубликована: Авг. 15, 2024

Язык: Английский

---

Transformation of Bi4Cl2S5 into sub-10 nm Bi2O2CO3 nanowires for electrochemical reduction of CO2

Applied Surface Science, Год журнала: 2024, Номер 669, С. 160453 - 160453

Опубликована: Июнь 3, 2024

Язык: Английский

---

High-efficient carbon dioxide-to-formate conversion on Bi5O7NO3 by tuning the exposure of crystal plane during reconstruction in electrolysis

Catalysis Today, Год журнала: 2024, Номер 435, С. 114706 - 114706

Опубликована: Апрель 10, 2024

Язык: Английский

---