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http://dx.doi.org/10.1021/acs.nanolett.5c02049 | DOI Listing |
J Chem Phys
September 2025
Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Mlynská dolina, Ilkovičova 6, SK-84215 Bratislava, Slovakia.
An explicitly correlated extension of a pair-function based perturbation theory is presented. The reference is obtained as the antisymmetrized product of strongly orthogonal geminals, termed Strictly Localized Geminals (SLG), which can capture static correlation at mean-field cost. Geminals entering SLG are spin unrestricted, in general, and are expanded in the one-electron basis of the natural orbitals of the unrestricted Hartree-Fock wavefunction.
View Article and Find Full Text PDFACS Electrochem
September 2025
Liquid Sunlight Alliance, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Reaction rate coefficients for electron-transfer processes at the electrode-electrolyte interface are commonly estimated by using the Butler-Volmer equation, but their values are inaccurate beyond a few tenths of volts of overpotential. The Marcus-Hush-Chidsey (MHC) formalism yields correct asymptotic behavior of the rate coefficients vs applied overpotential but has complex dependencies on the redox system's intrinsic parameters, which can be difficult to model or measure. In this work, we bridge the two kinetics formalisms to estimate the reorganization energy, one of the important parameters for the MHC formalism, and investigate its dependence on other intrinsic parameters such as activation barriers, electronic coupling strength, and the density of states of the electrode surface.
View Article and Find Full Text PDFJ Colloid Interface Sci
September 2025
Department of Thermal Science and Energy Engineering, University of Science and Technology of China, 96 Jinzhai Road, Hefei 230026, PR China. Electronic address:
Heterojunctions have garnered significant attention in the field of photocatalysis due to their exceptional ability to facilitate the separation of photogenerated charge carriers and their high efficiency in hydrogen reaction. However, their overall photocatalytic performance is often constrained by electron transport rates and suboptimal hydrogen adsorption/desorption kinetics. To address these challenges, this study develops a g-CN/MoS@MoC dual-effect synergistic solid-state Z-type heterojunction, synthesized through the in-situ sulfurization of MoC combined with ultrasonic self-assembly technique.
View Article and Find Full Text PDFInt J Radiat Biol
September 2025
Department of Geography, Nara Women's University, Nara, Japan.
Purpose: The number of oxygen vacancies in quartz measured by electron spin resonance (ESR) as the intensity of the E' center has been used to investigate the provenance of the sediments and has been found to be a good proxy in discussing the direction and intensity of the wind system in the past. While its temporal variations have been examined using marine sediments. The present study aimed to show that terrestrial sediments are also useful for such studies on climate change when it is continuous.
View Article and Find Full Text PDFSmall
September 2025
State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan, Ningxia, 750021, P. R. China.
Electrochemical CO reduction (CORR) to carbon monoxide (CO) offers a sustainable pathway for carbon utilization, yet challenges remain in terms of improving selectivity and activity. Herein, we report a Ni/NC catalyst synthesized via a milling - pyrolysis method, in which Ni particles anchored on nitrogen-doped carbon (NC) are electrochemically activated under an Ar atmosphere, leading to their structural evolution into single-atom Ni sites. After activation in Ar atmosphere, the current density nearly doubles (from ≈30 to ≈60 mA cm), and concurrently, the Faradaic efficiency of CO stays at ∼90% with the potential set to -0.
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