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Rationalizing polymorphism with local correlation-based methods: a case study of pnictogen molecular crystals

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03697B, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ahmet Altun, Eduardo Schiavo, Michael Mehring, Stephan Schulz, Giovanni Bistoni, Alexander A. Auer
Combined Hartree–Fock plus London Dispersion (HFLD) and fragment-pairwise Local Energy Decomposition (fp-LED) enables computation of lattice energies, their breakdown into pairwise terms, and assessment of relative stability sources in polymorphs.
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Radiolytic degradation of selective actinide extractants from the bis-1,2,4-triazine family in cyclohexanone solutions

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02623C, Paper
Adrian Sulich, Jan Grodkowski, Krzysztof Bobrowski
Absorption spectra of transients derived from bis-1,2,4-triazine ligands in cyclohexanone solutions mimicking the extraction system studied by pulse radiolysis. The addition of benzophenone and saturation by O2 protect ligands from radiation damage.
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Band alignment in CdS-α-Te van der Waals heterostructures for photocatalytic applications: Influence of biaxial strain and electric field

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03368J, Paper
Tejaswini G, Anjana E Sudheer , Muthu Vallinayagam, Matthias Posselt, Matthias Zschornak, Maniprakash S, D. Murali
We present a comprehensive theoretical analysis of the structural and electronic properties of a van der Waals heterostructure composed of CdS and α-Te single layers (SLs). The investigation includes an...
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Structure and dynamics of aqueous VOSO4 solutions in conventional flow through cell design: a molecular dynamics simulation study

Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02934H, Paper
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Anwesa Karmakar
A theoretical model has been proposed to study the structure and dynamics of aqueous vanadyl sulfate (VOSO4) solution used in the conventional flow (CF) through cell design operating under varying thermodynamic conditions.
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Breaking the Brownian Barrier: Models and Manifestations of Molecular Diffusion in Complex Fluids

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP01813C, Perspective
H. Srinivasan, Veerendra Kumar Sharma, Subhankur Mitra
Over a century ago, Einstein formulated a precise mathematical model for describing Brownian motion. While this model adequately explains the diffusion of micron-sized particles in fluids, its limitations become apparent...
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Extraction mechanism of phenolic compounds by deep eutectic solvents: DFT and molecular dynamics studies

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03453H, Paper
Lan Yi, Jinwen Wang, Jixing Liu, Hao Luo, Xiaoqin Wu, Wen-Ying Li
The mechanism of a deep eutectic solvent consisting of choline chloride and glycerol (ChCl/GLY) for extracting phenolic compounds from coal tar was theoretically studied using density functional theory and molecular...
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High triboelectrification and charge collection efficiency of direct current triboelectric nanogenerator achieved by tri-synergistic enhancement strategy

Energy Environ. Sci., 2024, Accepted Manuscript
DOI: 10.1039/D4EE03784G, Paper
Shuyan Xu, Jian Wang, Chuncai Shan, Kaixian Li, Huiyuan Wu, Gui Li, Shaoke Fu, Qionghua Zhao, Yi Xi, Chenguo Hu
Direct current triboelectric nanogenerator (DC-TENG) utilized air-breakdown effect to collect triboelectrification charges from dielectric tribo-layers, providing a new type of mechanical energy harvesting mode for TENGs, which has demonstrated its...
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Collecting books

A collection of physics books is being sold to the American Institute of Physics for $5m, as Robert P Crease finds out




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Unlocking the potential of metal ligand cooperation for enantioselective transformations

Chem. Soc. Rev., 2024, 53,3216-3223
DOI: 10.1039/D3CS00998J, Viewpoint
Open Access
Tizian-Frank Ramspoth, Johanan Kootstra, Syuzanna R. Harutyunyan
Metal–ligand cooperation, (MLC) is a versatile catalysis concept. Herein, we discuss the historical context, mechanisms, and applications, suggesting exploring MLC for enantioselective transformations beyond (de)hydrogenative processes.
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Recent advances in Rh(I)-catalyzed enantioselective C–H functionalization

Chem. Soc. Rev., 2024, 53,3457-3484
DOI: 10.1039/D3CS00762F, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Yue Zhang, Jing-Jing Zhang, Lujun Lou, Ruofan Lin, Nicolai Cramer, Shou-Guo Wang, Zhen Chen
This review aims to provide the most comprehensive and up-to-date summary of recent advances in Rh(I)-catalyzed enantioselective C−H functionalization highlighting diverse reaction development, chiral ligand design and mechanistic investigation.
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Sixty years of electrochemical optical spectroscopy: a retrospective

Chem. Soc. Rev., 2024, 53,3579-3605
DOI: 10.1039/D3CS00734K, Review Article
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Chao-Yu Li, Zhong-Qun Tian
After sixty years of development, electrochemical optical spectroscopy has evolved from the early phase of proof-of-concept to an advanced phase with various spectroscopic modes and has contributed significantly to the field of electrochemistry.
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Review on strategies for improving the added value and expanding the scope of CO2 electroreduction products

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00857F, Review Article
Minghang Jiang, Huaizhu Wang, Mengfei Zhu, Xiaojun Luo, Yi He, Mengjun Wang, Caijun Wu, Liyun Zhang, Xiao Li, Xuemei Liao, Zhenju Jiang, Zhong Jin
This review summarizes promising strategies including the design of catalysts and the construction of coupled electrocatalytic reaction systems, aimed at achieving the selective production of various products from CO2 electroreduction.
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Contact-electro-catalysis (CEC)

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00736G, Review Article
Ziming Wang, Xuanli Dong, Wei Tang, Zhong Lin Wang
Contact-electro-catalysis (CEC) is an emerging field that utilizes electron transfer occurring at the liquid–solid and even liquid–liquid interfaces because of the contact-electrification effect to stimulate redox reactions.
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Mechanistic studies on single-electron transfer in frustrated Lewis pairs and its application to main-group chemistry

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D4CS00185K, Tutorial Review
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Lars J. C. van der Zee, Jelle Hofman, Joost M. van Gaalen, J. Chris Slootweg
Here, we discuss predicting thermal and photoinduced single-electron transfer (SET) in frustrated Lewis pairs (FLPs) and characterizing the resulting radical pair. We then extend these methods' application to main-group chemistry.
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Gel polymer electrolytes for rechargeable batteries toward wide-temperature applications

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00551H, Review Article
Open Access
Xiaoyan Zhou, Yifang Zhou, Le Yu, Luhe Qi, Kyeong-Seok Oh, Pei Hu, Sang-Young Lee, Chaoji Chen
Design principles, engineering strategies, challenges, and opportunities of gel polymer electrolytes for rechargeable batteries toward wide-temperature applications are thoroughly reviewed.
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Selective C(aryl)–O bond cleavage in biorenewable phenolics

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00570D, Review Article
Gilles De Smet, Xingfeng Bai, Bert U. W. Maes
Selective removal of the hydroxy, methoxy or both groups in biorenewable oxygenated arenes (derived from lignin depolymerization) provides, respectively, anisoles, phenols and benzenes.
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Flexible molecular crystals for optoelectronic applications

Chem. Soc. Rev., 2024, 53,3687-3713
DOI: 10.1039/D3CS00116D, Review Article
Chuanxin Wei, Liang Li, Yingying Zheng, Lizhi Wang, Jingyao Ma, Man Xu, Jinyi Lin, Linghai Xie, Panče Naumov, Xuehua Ding, Quanyou Feng, Wei Huang
This review provides a comprehensive and concise overview of the current flexible molecular crystals, specifically concerning their mechanical properties and optoelectronic performance, intending to advance their flexible optoelectronic applications.
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Electrochemical coupling in subnanometer pores/channels for rechargeable batteries

Chem. Soc. Rev., 2024, 53,3829-3895
DOI: 10.1039/D3CS01043K, Review Article
Yao-Jie Lei, Lingfei Zhao, Wei-Hong Lai, Zefu Huang, Bing Sun, Pauline Jaumaux, Kening Sun, Yun-Xiao Wang, Guoxiu Wang
This review categorizes subnanometer pores/channels (SNPCs) from structural perspective and demonstrates electrochemical couplings in SNPCs for batteries while proposing corresponding challenges and future research directions.
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Mitochondria-targeted BODIPY dyes for small molecule recognition, bio-imaging and photodynamic therapy

Chem. Soc. Rev., 2024, 53,3976-4019
DOI: 10.1039/D3CS00456B, Review Article
Sisi Wang, Lizhi Gai, Yuncong Chen, Xiaobo Ji, Hua Lu, Zijian Guo
This review focuses on the design strategy, spectroscopic characteristics, and functionalization of mitochondrion-targeted BODIPY dyes, providing an overview of these dyes for mitochondrion-targeted bioimaging and photodynamic therapy.
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Squaramide-based receptors in anion supramolecular chemistry: insights into anion binding, sensing, transport and extraction

Chem. Soc. Rev., 2024, 53,3952-3975
DOI: 10.1039/D3CS01165H, Review Article
Open Access
Giacomo Picci, Riccardo Montis, Vito Lippolis, Claudia Caltagirone
Squaramides are a class of extremely versatile receptors for anion recognition, sensing, transport and extraction.
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Progress and perspectives on iron-based electrode materials for alkali metal-ion batteries: a critical review

Chem. Soc. Rev., 2024, 53,4154-4229
DOI: 10.1039/D3CS00819C, Review Article
Junzhe Li, Chao Wang, Rui Wang, Chaofeng Zhang, Guanjie Li, Kenneth Davey, Shilin Zhang, Zaiping Guo
This review critically evaluates recent advances in iron-based electrode materials and applications in alkali metal ion batteries, covering chemical synthesis, structural design, and modification strategies, with insights into future directions.
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The mechanism of water oxidation using transition metal-based heterogeneous electrocatalysts

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS01031G, Review Article
Shujiao Yang, Xiaohan Liu, Sisi Li, Wenjie Yuan, Luna Yang, Ting Wang, Haoquan Zheng, Rui Cao, Wei Zhang
The oxygen evolution reaction (OER) mechanisms using transition metal-based electrocatalysts are instrumental in providing novel insights into both natural and artificial energy conversion processes.
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On the fundamentals of quantum rate theory and the long-range electron transport in respiratory chains

Chem. Soc. Rev., 2024, Advance Article
DOI: 10.1039/D3CS00662J, Tutorial Review
Paulo Roberto Bueno
The quantum rate concept v = E/h = c*/L implies relativistic electrodynamics, permitting the transport of electrons in long-range paths of length L and explaining the respiration mechanism if a suitable Boltzmannian statistical setting of E is applied.
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Leclerc starts on pole for Belgian Grand Prix

"I definitely did not expect that this weekend but with the tricky conditions we could do something above our expectations," said Leclerc.




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Leclerc qualifies on pole for the Azerbaijan GP while title challenger Norris 17th

Charles Leclerc has qualified on pole position for the Azerbaijan Grand Prix




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Moonshot : the Indigenous comicgs collection.




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You are a robin! / Laurie Ann Thompson ; illustrated by Jay Fleck

Thompson, Laurie Ann, author




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3 Things Telecom Firms Should Be Doing For Improving Customer Service



  • Thomas K Thomas

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Telecom, lost in politics of JPC

While the JPC report on 2G has created a political storm, everyone has missed the real point- what should be done to resolve issues facing the telecom sector



  • Thomas K Thomas

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3 things govt should do to promote telecom infra sharing



  • Thomas K Thomas

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Favorite poems for Christmas : a child's collection / [edited by Bushel & Peck Books]




lec

The Journey Prize : stories : the best of Canada's new writers / selected by Kevin Hardcastle, Grace O'Connell, Ayelet Tsabari




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Electricity / Victoria M. Williams ; illustrated by Miguel Bustos ; with expert advice from Thomas Banyard

Williams, Victoria (Science writer), author




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Outer-surface adduct formation and selective separation of cis-type gallated and cis-type non-gallated catechins using cucurbit[7]uril

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05035E, Communication
Open Access
Hiroyuki Tsutsumi, An Miura, Asuka Hanada, Rino Sonoda, Rie Nakashima, Tomonori Ohata, Hirohito Ikeda
The selective separation of cis-type gallated and non-gallated catechins in solution was achieved by utilizing the formation of outer-surface adducts between cis-type catechins and cucurbit[7]uril.
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Improving macromolecule crowding configurations in nanopores for protein sensing

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05344C, Communication
Fei Zheng, HongLuan Li, Jun Yang, Haiyan Wang, Guangle Qin, Dapeng Chen, Jingjie Sha
We show that PEG-induced macromolecular crowding enhances protein detection in nanopores by increasing capture rate and translocation frequency.
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Mild boroxazolidone formation and dissociation: Application toward target identification of bioactive molecules

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC05370B, Communication
Toya Tabei, Kyoko Nagasawa-Goto, Yohei Saito
We successfully found that boroxazolidone can dissociate under aqueous conditions, which were applicable to a solution containing proteins. The immobilization of a newly synthesized diarylborinic acid on beads enabled the...
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Synthesis of heteroleptic bis-phosphine bis-NHC iron (0) complexes: a strategy to enhance small molecule activation

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05463F, Communication
Open Access
Christian M. Andre, Nathaniel K. Szymczak
We report low-valent iron complexes containing bis-NHC and bis-phosphine donor ligands that coordinate and strongly activate N2 and CO.
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Separation of Rare Earth Elements and Nickel Harnessing Electrochemistry and Reactive CO2 Capture and Mineralization

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC04632C, Communication
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Akanksha Srivastava, Prarabdh Jain, Greeshma Gadikota, Prince Ochonma, Christopher Noe, Tianhe Yin
The aim is to probe the chemical mechanisms underlying the use of multifunctional solvents to simultaneously capture and convert CO2 into insoluble Rare Earth Element (REE)-carbonates, while forming soluble complexes...
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Supramolecular self-sorting predicted by a simple harmonic oscillator model

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05336B, Communication
Open Access
Adriana Sacristán-Martín, Nerea Álvarez-Llorente, Eric Masson, Alberto Diez-Varga, Héctor Barbero
The self-sorting process of homobimetallic Pt(II) terpyridyl acetylide dimers secured by a pair of Cucurbit[8]uril macrocycles with recognition motif mismatch can be quantified using a model comprising two coupled harmonic oscillators.
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Ti3C2Tx MXene bonded perylene diimide as a robust charge host for seawater electrolytes

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05059B, Communication
Sreelakshmi P., Soujanya H. Goudar, Soumyaranjan Behera, Kotagiri Venkata Rao, Ambika S., Narendra Kurra
MXene bonded perylene diimide redox electrode as a robust host for seawater electrolytes.
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Direct alkene functionalization via photocatalytic hydrogen atom transfer from C(sp3)–H compounds: a route to pharmaceutically important molecules

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05026F, Highlight
Hangqian Fan, Yuxin Fang, Jingbo Yu
Direct functionalization of alkenes with C(sp3)–H substrates offers unique opportunities for the rapid construction of pharmaceuticals and natural products.
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Exploring the effect of pressure on the crystal structure and caloric properties of the molecular ionic hybrid [(CH3)3NOH]2[CoCl4]

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC05125D, Communication
Open Access
Pedro Dafonte-Rodríguez, Ignacio Delgado-Ferreiro, Javier García-Ben, Angel Ferradanes-Martínez, María Gelpi, Julian Walker, Charles James McMonagle, Socorro Castro-García, María Antonia Señarís-Rodríguez, Juan Manuel Bermúdez-García, Manuel Sánchez-Andújar
The hybrid metal halide [(CH3)3NOH]2CoCl4 exhibits a first-order phase transition at T ∼ 343 K.
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Interlayer spacing expansion for V2O5 towards ultra-stable zinc anode-based flexible electrochromic displays in Zn2+/Li+-PC organic electrolyte

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC04974H, Communication
Zhe Li, Zhaoyang Song, Linhua Liu, William Yu, Jingwei Chen, Qianqian Zhu, Haizeng Li
To enhance the electrochemical stability and kinetics of V2O5, 3,4-ethylenedioxythiophene (EDOT) was in-situ polymerized within V2O5 interlayers, rendering PEDOT@V2O5 with enlarged layer spacing, increased stability in organic electrolyte, superior electrochemical...
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Boosting the electrochemical performance of Ni-rich LiNi0.96Co0.02Mn0.02O2 cathode by high-valence Zr/Mo dual-doping

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC04275A, Communication
Hongmei Cao, Yudong Zhang, Xunzhu Zhou, Jie Yu, Xiang Chen, Lin Li
Ni-rich oxides are attractive high-energy cathodes for lithium-ion batteries but suffer from inherent instability. Herein, we employed an ectopic Zr4+/Mo6+ dual-doping strategy to reinforce the layered structure through robust M-O...
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Electrocatalytic reduction of N2 to NH3 by MIL-88 derived pod-like Fe7Se8/C nanomaterials under ambient conditions

Chem. Commun., 2024, Accepted Manuscript
DOI: 10.1039/D4CC04683H, Communication
Gongyao Nie, Huanhuan Zhang, Lanhua Yi, Xiao Ma, Wei Yi, Jiawei Wan, Yebo Lu, Xingzhu Wang
In this paper, pod-like Fe7Se8/C nanocomposite catalyst materials were prepared by MIL-88 selenide annealing and the as-prepared Fe7Se8/C nanocatalyst exhibited excellent electrocatalytic performance in neutral electrolyte for electrocatalytic nitrogen reduction...
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Tunable synthesis of magnetoelectric CoFe2O4–BaTiO3 core–shell nanowires

Chem. Commun., 2024, Advance Article
DOI: 10.1039/D4CC03701D, Communication
Noah D. Ferson, John R. Ganiban, David P. Arnold, Jennifer S. Andrew
CoFe2O4–BaTiO3 core–shell nanowires with tunable magnetic anisotropy and magnetoelectric coupling are generated using a template-assisted synthetic procedure providing composition control.
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Mn and Mo co-doped NiS nanosheets induce abundant Ni3+–O bonds for efficient electro-oxidation of biomass

Chem. Commun., 2024, 60,13392-13395
DOI: 10.1039/D4CC04818K, Communication
Pengfei Ren, Zixuan Wang, Wenchao Zhang, Fang Duan, Shuanglong Lu, Mingliang Du, Han Zhu
MnMo–NiS were synthesized for electro-oxidizing ethylene glycol (EG), glycerol (GLY), and 5-hydroxymethylfurfural (HMF), achieving faradaic efficiencies of 97.5%, 98.6%, and 99.2%, and yield rates of 615.7, 475.5, and 333.9 μmol h−1 cm−2.
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Efficient electrocoupling of CO2 and N2 to urea by a gas-penetrable Bi nanosheet-wrapped Cu hollow fiber

Chem. Commun., 2024, 60,13420-13423
DOI: 10.1039/D4CC04595E, Communication
Jinning Wang, Yuyu Wang, Fang Wang, Jinfu Ma, Zhengguo Zhang, Shixiong Min
A gas-penetrable electrode of Bi nanosheet-wrapped Cu hollow fiber (Bi NSAs@Cu HF) exhibits high activity and stability for urea production from the electrocoupling of CO2 and N2.
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Polymeric membrane ion-selective electrode based on potential-modulated ion transfer: ultrasensitive measurement of oceanic pH

Chem. Commun., 2024, 60,13404-13407
DOI: 10.1039/D4CC04807E, Communication
Lu Liu, Yuanxin Liu, Tianjia Jiang, Rongning Liang, Wei Qin
A simple approach to improve the precision of potentiometric sensors is proposed based on potential-modulated ion transfer without memory effects.
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Universal synthesis of pure-phase IB-group Sn-based alloys with modulable electrocatalytic CO2 reduction products

Chem. Commun., 2024, 60,13436-13439
DOI: 10.1039/D4CC05317F, Communication
Luyao Yang, Wenqing Zhang, Ximei Lv, Qianqian Zhao, Xiaojing Liu, Shulin Zhao, Yuhui Chen
A universal method for synthesizing a range of pure-phase IB-group Sn-based alloy catalysts (Cu3Sn, Ag4Sn, and AuSn) for electrochemical reduction of CO2.
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