Article
Chemistry, Multidisciplinary
Zhaoqiang Wang, Guixiang Ding, Juntao Zhang, Xianqing Lv, Peng Wang, Li Shuai, Chunxue Li, Yonghao Ni, Guangfu Liao
Summary: Graphitic carbon nitride (CN) coupled with microcrystalline cellulose (MCC) (MCC-X/CN) exhibits excellent photocatalytic performance for tetracycline (TC) degradation and H-2 evolution. The optimized MCC-0.05/CN shows significantly improved TC degradation rate and H-2 evolution rate compared to pure CN. This improvement is primarily attributed to the hydrogen bonding (H-bonding) between CN and MCC, enabling excellent charge separation and migration.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Tingting Liu, Jiahao Guo, Di Lu, Zhiyuan Xu, Qiang Fu, Nan Zheng, Zengqi Xie, Xiangjian Wan, Xiaodan Zhang, Yongsheng Liu, Yongsheng Chen
Summary: The study demonstrates that aromatic spacers play a crucial role in 2D/3D hybrid perovskites, improving crystalline growth and orientation, reducing defect states, and enhancing spatially resolved carrier lifetime.
Article
Biochemistry & Molecular Biology
Ethan N. W. Howe, Vai-Vai Tiffany Chane, Xin Wu, Mohamed Fares, William Lewis, Lauren K. Macreadie, Philip A. Gale
Summary: Phenylthiosemicarbazones (PTSCs) are proton-coupled anion transporters that exhibit pH-switchable behavior. This study demonstrates that protonated PTSCs are highly selective for halides over oxyanions in membrane transport, and the pH-dependent chloride/nitrate exchange is due to the rate-limiting nitrate transport process at neutral pH.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
(2022)
Article
Energy & Fuels
Junlei Liu, Dianyu Tang, Weiwei Hou, Debo Ding, Shenglian Yao, Yihu Liu, Yusheng Chen, Wentao Chi, Zhenliang Zhang, Mi Ouyang, Cheng Zhang
Summary: In this study, a novel alveolate copolymer based on PEDOT was prepared as a pseudocapacitive electrode material for flexible supercapacitors. The copolymer showed excellent flexibility due to intermolecular hydrogen bonding and outstanding electrochemical performance, especially rate performance and cycling stability. The flexible supercapacitors based on this copolymer exhibited high capacity retention and almost no loss in capacity even after 1000 bending cycles.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Engineering, Chemical
Dezhi Liu, Guofan Zhang, Yanfei Chen
Summary: The novel organic fenugreek gum (FG) demonstrated a strong depression effect towards galena in the flotation separation of chalcopyrite from galena. It selectively depressed galena flotation, resulting in a high-grade and high-recovery CuFeS2 concentrate. The adsorption of FG on galena surface was found to be physical, driven mainly by hydrogen bonding, suggesting a potential for FG to be a selective depressant for separating chalcopyrite from galena.
MINERALS ENGINEERING
(2021)
Article
Engineering, Chemical
Yunchang Fan, Chunyan Zhu, Sheli Zhang, Lei Zhang, Qiang Wang, Feng Wang
Summary: In this study, deep eutectic solvents (DESs) based on fragrances were synthesized and their extraction ability for sinomenine was evaluated. The results showed that the hydrogen-bonding interaction between sinomenine and DESs was the main driving force for extraction, and the hydrophobicity of the DESs did not significantly affect the extraction ability. DESs could be recycled and sinomenine could be quantitatively recovered via backextraction, resulting in high-purity sinomenine. These findings suggest that DESs are highly-effective solvents for the isolation of sinomenine and have great potential for extracting other bio-active compounds.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Applied
Aiping Gao, Qingqing Han, Qingqing Wang, Xinhua Cao, Xueping Chang, Yifeng Zhou
Summary: A novel gelator TAPA was designed and synthesized, which could self-assemble into a gel in toluene and o-dichlorobenzene, emitting yellow light. The compound TAPA showed potential for detecting methanol with low detection limits.
Article
Chemistry, Multidisciplinary
Minghui Zhu, Tsukasa Iwano, Mengjin Tan, Daiki Akutsu, Sayaka Uchida, Guanying Chen, Xikui Fang
Summary: In this study, we report a method of using Preyssler anion as a supramolecular template for constructing {Mo22Fe8} macrocycle. The macrocycle exhibits selective anion binding behavior in solution, and the 1:2 host-guest complex formed in the solid state can transport protons more effectively through an extended hydrogen-bonding network.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Hui Min Tay, Toby G. Johnson, Andrew Docker, Matthew J. Langton, Paul D. Beer
Summary: The first examples of [2]catenanes capable of selective anion transport across a lipid bilayer have been reported. These catenanes were assembled using neutral halogen bonding (XB) interactions and showed strong selectivity towards halide anions. The catenanes exhibited enhanced affinity for chloride and bromide compared to their constituent macrocycles, and also displayed preference for bromide over iodide. Transmembrane anion transport studies showed that the catenanes were more effective than the macrocycles, with high chloride over hydroxide selectivity.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Santosh Kumar Mishra, Vimal Kumar Madduluri, Krishnan Rangan, Ajay K. Sah
Summary: This study explores the selective recognition of naturally occurring amino acids using five glycopeptide-based receptors. The receptors containing specific amino acid moieties interact selectively with certain amino acids, as confirmed by UV-visible and H-1 NMR spectroscopy, and single crystal X-ray diffraction studies.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Jiali Huang, Yunbin Li, Hao Zhang, Zhen Yuan, Shengchang Xiang, Banglin Chen, Zhangjing Zhang
Summary: This article reports the structure of a new type of microporous material, hydrogen-bonded organic frameworks (HOFs), with a 4-fold interpenetrated diamond network structure, which exhibits excellent chemical and thermal stability. The activated HOF-FJU-46 shows the highest xenon uptake and xenon/krypton selectivity among the reported HOFs to date.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Celine Nieuwland, Siebe Lekanne Deprez, Claris de Vries, Celia Fonseca Guerra
Summary: Our quantum chemical analyses revealed that replacing O with the larger chalcogens S and Se in benzene-1,3,5-tricarboxamides (OBTAs) enhances intermolecular interactions and increases the stability of hydrogen-bonded supramolecular polymers due to improved geometry for self-assembly and enhanced covalent interactions. Additionally, the cooperativity in benzene-1,3,5-triamide (BTA) self-assembly is attributed to charge separation in the sigma-electronic system following the covalency in the hydrogen bonds.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Renlong Li, Xiongbo Zhang, Chong Zhang, Jianfeng Lu, Ji-Chao Wang, Cheng-Xing Cui, Xiye Yang, Fei Huang, Jia-Xing Jiang, Yuping Zhang
Summary: By introducing a hydrophilic adenine group into the side chain of conjugated polymers, the surface chemistry can be modified to enhance the photocatalytic performance and improve hydrogen evolution activity. The nitrogen atoms in the adenine unit increase the interaction between the polymer surface and water molecules, improving the hydrophilicity and dispersity of the polymer catalyst. Additionally, the strong electron-donating ability of the adenine group promotes the separation of light-induced electrons and holes.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Materials Science, Multidisciplinary
Tong Liu, Haichao Zhao, Dawei Zhang, Yuntian Lou, Luyao Huang, Lingwei Ma, Xiangping Hao, Liang Dong, Federico Rosei, Woon Ming Lau
Summary: An intrinsic self-healing epoxy coating containing 2-ureido-4[1H]-pyrimidinone (UPy) as a quadruple hydrogen bonding unit demonstrates fast self-healing and high corrosion protection properties on a steel substrate, even after 60 days of immersion in NaCl solution.
Article
Engineering, Environmental
Jinyue Yang, Xiunan Zhang, Miao Chen, Yunhai Huang, Beiqian Tian, Na Wang, Hongxun Hao
Summary: In this study, a porous hydrogen-bonded organic framework (HOF) PFC-1 was found to be an excellent sensor and remover for Pb2+ and Cu2+ ions. The results showed that PFC-1 exhibited remarkable adsorption capacities for Pb2+ and Cu2+, and the adsorption processes can be well described by Langmuir isotherm model and pseudo-second-order kinetic model. The mechanism of fluorescent quenching and adsorption for Pb2+ and Cu2+ was investigated using PXRD, FTIR, XPS, and DFT modeling, revealing the importance of electrostatic interactions and host-guest interactions in the performance of PFC-1. These findings provide new inspirations for the broader applications of HOF materials in environmental remediation.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Multidisciplinary Sciences
Marti Lopez, Kai S. Exner, Francesc Vines, Francesc Illas
Summary: MXenes, a new family of 2D carbides and nitrides, have shown promise in electrocatalysis. The surface terminations of MXenes play a crucial role in their electrocatalytic performance and can change depending on reaction conditions. Experimental determination of Pourbaix diagrams can be challenging, but first-principles studies provide reliable insights. This study provides Pourbaix diagrams for representative MXenes and discusses their implications for theoretical electrocatalysis studies and experiments.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Nanoscience & Nanotechnology
J. Alejandro De Sousa, Raphael Pfattner, Diego Gutierrez, Kilian Jutglar, T. Bromley Stefan, Jaume Veciana, Concepcio Rovira, Marta Mas-Torrent, Bruno Fabre, Nuria Crivillers
Summary: The preparation of monolayers based on an organic radical and its diamagnetic counterpart has been investigated on hydrogen-terminated silicon surfaces. The monolayers exhibit a characteristic diode behavior in solid-state metal/monolayer/semiconductor junctions, which is influenced by the electronic characteristics of the organic molecule. The presence of the radical significantly enhances the rectification ratio and photosensitivity of the junction.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Fatemeh Arab, Fariba Nazari, Francesc Illas
Summary: Recognition of different structural patterns in different potential energy surface regions is important for understanding the details of physics and chemistry. This study used artificial neural networks to investigate the singlet potential energy surfaces of tetra atomic isomers of the biogenic system [H, C, N, O], and successfully constructed a unified model accurately describing all studied isomers. The developed model has high accuracy and captures the main features of the tetra atomic isomers.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Miguel Recio-Poo, Angel Morales-Garcia, Francesc Illas, Stefan T. T. Bromley
Summary: In this study, the interrelation between crystallinity, surface hydroxylation, and electronic structure in titania nanoparticles (NPs) was investigated using density functional theory-based calculations. The results showed that the local coordination environments of the atoms in annealed non-crystalline NPs became similar to those in faceted crystalline anatase NPs with increasing hydroxylation. Highly hydroxylated annealed NPs also exhibited similar electronic energy gaps and band edge orbital characters to crystalline anatase NPs. These findings suggest that the anatase crystal structure may not be essential for TiO2 NP applications, and crystal-like NPs could exist in other nanomaterials.
Article
Chemistry, Physical
Carlos Jimenez-Orozco, Elizabeth Florez, Francesc Vines, Jose A. Rodriguez, Francesc Illas
Summary: The ethylene hydrogenation catalyzed by MoCy nanoparticles was studied using density functional theory methods and several models. The effect of hydrogen coverage was examined in detail, and it was found that ethylene hydrogenation is feasible on specific MoCy nanostructures under different hydrogen coverages. The results also showed that C2H4 adsorption is feasible in a certain temperature and pressure range. The findings provide insights into the catalytic behavior of MoCy catalysts and offer a basis for future experimental studies.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Eleonora Romeo, Francesc Illas, Federico Calle-Vallejo
Summary: Incorporating solvent-adsorbate interactions is crucial in models of aqueous (electro)-catalytic reactions. Existing techniques are either computationally demanding or inaccurate. Microsolvation provides a trade-off between accuracy and computational expenses. This study presents a method to rapidly outline the first solvation shell of adsorbed species on transition-metal surfaces and evaluate their solvation energy. Dispersion corrections are generally not required, but caution is needed when water-water and water-adsorbate interactions are similar in magnitude.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Nestor Garcia-Romeral, Angel Morales-Garcia, Francesc Vines, Iberio de P. R. Moreira, Francesc Illas
Summary: The electronic ground state of Ti2C MXene was determined using density functional theory calculations, showing a magnetic ground state with antiferromagnetically coupled ferromagnetic layers. A spin model consistent with the nature of the chemical bond was presented, and the relevant magnetic coupling constants were extracted from energy differences using a mapping approach. The estimated Neel temperature is approximately 220 +/- 30 K, suggesting potential applications in spintronics and related fields.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Angel Morales-Garcia, Francesc Vines, Carmen Sousa, Francesc Illas
Summary: This Perspective provides a road map for computational heterogeneous photocatalysis, emphasizing the knowledge required to enhance the design of efficient photocatalysts. A plausible computational framework is suggested, focusing on the static and dynamic properties of relevant excited states and the involved chemistry in the reactions of interest. The road map involves explicitly exploring the nature of charge carriers, the excited-state potential energy surface, and its time evolution. Excited-state descriptors are introduced to locate and characterize the electrons and holes generated upon excitation. Nonadiabatic molecular dynamics simulations are proposed as a convenient tool to describe the time evolution of the photogenerated species and their propagation through the crystalline structure of the photoactive material, ultimately providing information about the charge carrier lifetime. Finally, it is claimed that a detailed understanding of the mechanisms of heterogeneously photocatalyzed reactions requires the analysis of the excited-state potential energy surface.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Review
Chemistry, Physical
Ling Meng, Francesc Vines, Francesc Illas
Summary: MXenes, as two-dimensional transition-metal carbides and nitrides, have attracted attention as promising alternatives to conventional Pt-group catalysts for the hydrogen evolution reaction (HER). In this article, the state-of-art approaches in theoretical modeling HER in MXenes are analyzed to assess their intrinsic activity, diverse thermodynamic and electronic properties proposed as descriptors are examined, kinetic aspects are inspected, and linear scaling relations are explored. Finally, an overview of the challenges, perspectives, and future research of HER in MXenes is presented.
CURRENT OPINION IN ELECTROCHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ricardo Urrego-Ortiz, Santiago Builes, Francesc Illas, Stefan Bromley, Marta Costa Figueiredo, Federico Calle-Vallejo
Summary: This study provides a thermodynamic basis for modeling urea production via co-electrolysis of carbon oxides and nitrogen oxides. The authors determine the energetics of aqueous urea under electrochemical conditions and use density functional theory calculations to model co-electrolysis reactions. They find significant deviations between calculated reaction energies and experimental values due to errors in the DFT calculations and emphasize the need for gas-phase corrections.
COMMUNICATIONS CHEMISTRY
(2023)
Article
Chemistry, Physical
Nestor Garcia-Romeral, Angel Morales-Garcia, Francesc Vines, Iberio de P. R. Moreira, Francesc Illas
Summary: The magnetic properties of Ti2C, Ti3C2, and Ti4C3 MXenes were studied using density functional theory. It was found that all MXenes exhibit magnetic behavior with antiferromagnetic coupling between the outer Ti layers. A spin model was proposed based on the analysis of the chemical bond, with diamagnetic Ti2+ ions in the inner layers and paramagnetic Ti+ centers on the surface. The magnetic coupling constants were found to depend on the functional used, with the nearest neighbor intralayer coupling always being ferromagnetic.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sascha T. Zeegers, Joan Marinoso Guiu, Francisca Kemper, Jonathan P. Marshall, Stefan T. Bromley
Summary: Quantum chemical calculations are used to obtain the mid-infrared optical properties of silicate nanoparticles, and a model is developed to predict the spectral appearance of mixtures of bulk and nanoparticle silicates. The predictions suggest that the James Webb Space Telescope (JWST) can detect 3-10% nanosilicate content with its mid-IR instrument (MIRI).
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Physical
Ling Meng, Li-Kai Yan, Francesc Vines, Francesc Illas
Summary: This study investigates the surface composition and electrocatalytic mechanism of 2D MXene materials using Pourbaix diagrams. The results show that MXene materials with -O and -F surface groups exhibit higher efficiency in the hydrogen evolution reaction under specific conditions.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Eleonora Romeo, Francesc Illas, Federico Calle-Vallejo
Summary: A statistical analysis reveals that active oxygen evolution reaction (OER) catalysts often have three electrochemical steps with free energies above 1.23 eV, with the second step being the potential limiting step. Electrochemical symmetry is shown to be a convenient criterion for the design of enhanced OER catalysts.
Article
Chemistry, Physical
Nestor Garcia-Romeral, Angel Morales-Garcia, Francesc Vines, Iberio de P. R. Moreira, Francesc Illas
Summary: A systematic computational study was conducted to investigate the electronic ground state nature and properties of M2C MXenes. The results revealed diverse conductivity and spin configurations for different MXenes, providing valuable insights for understanding and designing MXene materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
