Exploring the Linear Energy Relationships between Activation Energy and Reaction Energy under an Electric Field DOI

Supin Zhao,

Ke Gong,

Zhexuan Song

и другие.

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Апрель 17, 2025

Electric-field (EF)-mediated chemistry has recently garnered increasing attention partly owing to its capability catalyze a broad range of chemical reactions. How the EF affects kinetics and thermodynamics target reactions is critical question. Herein, both density functional theory (DFT) MP2 calculations suggest that change activation energy ΔΔE‡ reaction ΔΔErxn under an display linear relationship (LER) = mΔΔErxn. This been tested against several such as SN2 proton transfer reactions, including neutral charged systems endothermic exothermic processes. The coefficient m approximates ratio dipole moment change, i.e., Δμ‡/Δμrxn, studied LER holds well at strengths up ≈1 V/nm but deviates from DFT-calculated results larger EFs. Such deviations are mainly caused by molecular geometry changes EF. Systems with polarizability experience greater EF, thus leading deviations. In addition, we propose barrier can be predicted -Δμ‡F - 0.5Δα‡F2, while it approximated for small strengths. proposed field-dependent estimation promise applicability in EF-mediated

Язык: Английский

Electrically driven gaseous ammonia decomposition on Co-based SiC composite catalysts for low-temperature H2 production DOI
X. Wang,

Guangzhao Zhou,

Linjia Li

и другие.

Applied Catalysis B Environment and Energy, Год журнала: 2025, Номер unknown, С. 125075 - 125075

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

1
Sono‐Piezo‐Photosynthesis of Ethylene and Acetylene from Bioethanol under Ambient Conditions DOI Creative Commons
Yue Jiang,

Jiajun Zhang,

Hongyang Ma

и другие.

Advanced Functional Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 11, 2025

Abstract The catalytic conversion of bioethanol to ethylene (C 2 H 4 ) and acetylene offers a transformative approach sustainable production two industrial cornerstones for organic compound polymer syntheses, thereby offering significant economic environmental advantages. In contrast, current methods the synthesis these C hydrocarbons rely on energy‐ carbon‐intensive processes that require high temperatures pressures. present work addresses limitations with novel, low‐energy, bioethanol‐conversion strategy operating at room temperature ambient pressure using sono‐piezo‐photocatalysts. A novel heterostructure graphene oxide fragments (GO) sodium bismuth titanate (NBT) within core‐shell microstructure achieved outstanding rates 134.1 55.5 µmol/g/h, respectively. mechanism is driven by (1) bubble collapse during ultrasound irradiation, generating localized (≈4000 K) pressures (≈100 MPa), (2) piezo‐photocatalytic tuning GO/NBT enhanced charge separation transfer. DFT simulations revealed detailed sono‐piezo‐photocatalytic pathways, showing reductions in energy barriers (22.0 kcal mol −1 (48.0 formation. These findings emphasize critical role catalyst cleaving both C─H C─O bonds effectively, leading desired product

Язык: Английский

Процитировано

0
Comprehensive Insight into External Field‐Driven CO2 Reduction to CO: Recent Progress and Future Prospects DOI Open Access
Zhourong Xiao, Hui Zhang,

Xinyi Tan

и другие.

Advanced Energy Materials, Год журнала: 2025, Номер unknown

Опубликована: Март 19, 2025

Abstract Currently, thermal catalysis is the predominant method for achieving reverse water–gas shift (RWGS) reaction reduction of carbon dioxide (CO 2 ) to monoxide (CO), which a crucial intermediate in synthesis other high value‐added chemicals via Fischer–Tropsch synthesis. To extend applicability CO RR) CO, researchers have explored RR that utilizes external fields addition fields. This review commences by providing an overview research background pertinent and then primary mechanisms potential pathways associated with process are summarized. Furthermore, impact various fields, including traditional light photothermal coupling solar thermochemical laser electric photoelectric electromagnetic plasma on investigated. Finally, summary future perspectives as influenced presented. It anticipated this will provide valuable insights focused preparation high‐value‐added through enhanced

Язык: Английский

Процитировано

0
Integrating Achiral Brønsted Base and Chiral Bisguanidinium for Enantioselective Phospha-Michael Addition to Chalcones DOI

Zhenghao Wan,

Hongjie Cao,

Chao Wang

и другие.

ACS Catalysis, Год журнала: 2025, Номер unknown, С. 6426 - 6433

Опубликована: Апрель 4, 2025

Язык: Английский

Процитировано

0
Exploring the Linear Energy Relationships between Activation Energy and Reaction Energy under an Electric Field DOI

Supin Zhao,

Ke Gong,

Zhexuan Song

и другие.

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Апрель 17, 2025

Electric-field (EF)-mediated chemistry has recently garnered increasing attention partly owing to its capability catalyze a broad range of chemical reactions. How the EF affects kinetics and thermodynamics target reactions is critical question. Herein, both density functional theory (DFT) MP2 calculations suggest that change activation energy ΔΔE‡ reaction ΔΔErxn under an display linear relationship (LER) = mΔΔErxn. This been tested against several such as SN2 proton transfer reactions, including neutral charged systems endothermic exothermic processes. The coefficient m approximates ratio dipole moment change, i.e., Δμ‡/Δμrxn, studied LER holds well at strengths up ≈1 V/nm but deviates from DFT-calculated results larger EFs. Such deviations are mainly caused by molecular geometry changes EF. Systems with polarizability experience greater EF, thus leading deviations. In addition, we propose barrier can be predicted -Δμ‡F - 0.5Δα‡F2, while it approximated for small strengths. proposed field-dependent estimation promise applicability in EF-mediated

Язык: Английский

Процитировано

0