Article
Biochemistry & Molecular Biology
Ronan Gleeson, Cecilie L. Andersen, Peter Rapta, Peter Machata, Jorn B. Christensen, Ole Hammerich, Stephan P. A. Sauer
Summary: A test set of N,N,N',N'-tetrasubstituted p-phenylenediamines was experimentally explored using ESR spectroscopy and analyzed computationally. The computational study aimed to aid structural characterization by comparing experimental ESR hyperfine coupling constants (hfccs) with computed values. Among the various methods and functionals tested, PBE0/6-31g(d,p)-J with a polarized continuum solvation model (PCM) showed the best correlation with the experiment, with an R2 value of 0.8926. The majority of couplings were deemed satisfactory, but there were a few outlier results that significantly degraded the correlation values. The higher-level electronic structure method MP2 was attempted to improve these outlier couplings, but only a minority showed improvement while the majority were negatively affected.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
A. Panepinto, D. Cossement, R. Snyders
Summary: The research focuses on the application of charge transport in DSSCs using N-doped TiO2 materials, with precise control of nitrogen chemistry achieved through a combination of Reactive Magnetron Sputtering and Ion Implantation. It was found that the sputtering of the ion implanted layer prevails at low accelerating voltages, while the ion implantation process dominates at high accelerating voltages. The study also demonstrated that the sputtering effect can be easily avoided for low dose conditions.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Andrea Vezzosi, Andrea Bertoni, Guido Goldoni
Summary: We investigate the electronic band structure of modulation-doped GaAs/AlGaAs core-shell nanowires using an 8-band Burt-Foreman k??p Hamiltonian approach. We consider Coulomb interactions and map the equations onto optimized real-space grids using the finite element method. We obtain self-consistent charge-density, single-particle subbands, density of states, and absorption spectra at different doping regimes, and observe unique features in the anisotropy of linearly polarized optical absorption.
Article
Environmental Sciences
Chan Zou, Shuai Li, Xuanzhou Huan, Hongyun Hu, Lu Dong, Haojie Zhang, Qiqi Dai, Hong Yao
Summary: The addition of phosphorous was found to effectively promote the activation and modification of carbonaceous sorbents, enhancing their capacity for arsenic fixation. Experimental and density functional theory methods were used to investigate the adsorption characteristics of arsenic over different carbon-based sorbents. The results showed that phosphoric acid modification generated functional groups on the surface of activated carbon, significantly improving its adsorption ability for gaseous arsenic.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Engineering, Chemical
Jiaoqin Liu, Chengjie Guo, Yanrong Lu, Hao Liu, Mengye Jia, Jingjing Zhang, Riya Jin, Yina Qiao, Rui Ma, Zhibo Wu
Summary: This study investigated the photocatalytic degradation of BG in an N-doped Zn2GeO4/UV irradiation system, providing experimental and theoretical insights. The optimal catalytic performance of N-doped Zn2GeO4 was achieved at a molar ratio of CO(NH2)(2) and GeO2 of 1:1. The N atoms were interstitially doped into Zn2GeO4, and the PDOS analysis showed that the N 2s orbital contributed more than the N2p orbital to the system's recombination of e(-) and h(+). The main degradation pathways of BG were de-ethylation, hydroxylation, condensation, carboxylation, and ring-opening. Toxicity evaluations indicated that photocatalytic degradation could exacerbate the aquatic toxicity of BG in the initial stage.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Engineering, Environmental
Qijie Wang, Junnan Wang, Yazhen Zhao, Yu Zhao, Junfeng Yan, Zhouhu Deng, Han Zhang, Wu Zhao, Jiangxiao Tian, Jiangni Yun, Zhiyong Zhang, Zhiwei Huang
Summary: In this study, a ferromagnetic N-doped reduced graphene oxide aerogel (N-rGA) with NiO/NiFe2O4 (NFO) is successfully developed, showing enhanced electromagnetic wave (EMW) absorption capability. The NNGA-2 exhibits excellent absorption performance at a specific ratio, while NNGA-3 performs well in the low-frequency band.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
C. E. V. de Moura, J. Laurent, J. Bozek, M. Briant, P. carcabal, D. Cubaynes, N. Shafizadeh, M. Simon, B. Soep, R. Puettner, G. Goldsztejn
Summary: We investigated the N 1s (-1) inner-shell processes of the gas-phase free base Phthalocyanine molecule, H2Pc. The molecule contains three distinct nitrogen sites defined by covalent bonds. Through various theoretical methods, we determined the contribution of each site in ionized, core-shell excited, or relaxed electronic states. Additionally, we propose using resonant Auger spectra and a new theoretical approach based on multiconfiguration self-consistent field calculations to simulate them, potentially opening up the possibility of resonant Auger spectroscopy in complex molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Green & Sustainable Science & Technology
D. O. Odey, H. O. Edet, H. Louis, T. E. Gber, A. D. Nwagu, S. A. Adalikwu, A. S. Adeyinka
Summary: In this study, the adsorption of COCl2 gas on metal-doped graphene nanoflakes and heteroatom-decorated graphene nanoflakes (Ni, B, N, and P) was investigated using density functional theory. The results show that both the metal-doped and decorated surfaces can adsorb COCl2 gas, with higher adsorption energy observed on the metal-doped graphene. Quantum theory and non-covalent interaction analysis confirm that the interaction between COCl2 and the model surfaces is mainly non-covalent. Therefore, the studied graphene nanoflake models can be considered as effective gas-sensing materials.
MATERIALS TODAY SUSTAINABILITY
(2023)
Article
Electrochemistry
Wei Song, Ran Wang, Xiao Liu, Yongliang Guo, Ling Fu, Chaozheng He
Summary: Ammonia is a widely produced chemical with significant economic importance globally. The electrochemical nitrogen reduction reaction is considered a sustainable alternative to the traditional Haber-Bosch process. This study developed an efficient catalyst for NH3 synthesis using N- and P-doped graphene materials.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Muhammad Adeel Tariq, Amjad Ali, M. Irfan Nawaz, Abdul Hamid, Muhammad Atif, Rizwan Raza
Summary: Fuel cells produce clean and green power through the use of efficient and fuel-flexible fuel cell devices. By synthesizing Ga-doped ceria electrolyte, the operating temperature and performance of fuel cells can be improved, resulting in a stable and durable system. The conductivity of the doped electrolyte is enhanced by reducing the band gap and shifting the O(2p) states, making Ga-doped ceria an efficient electrolyte for fuel cells.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
G. Azuara-Tuexi, E. Munoz-Sandoval, R. A. Guirado-Lopez
Summary: This study conducts an experimental and theoretical analysis on the N 1s core-level binding energies in N-doped carbon nanotubes. X-ray photoelectron spectroscopy (XPS) data is obtained from N-CNT samples synthesized using chemical vapor deposition. Density functional theory (DFT) calculations are performed on various model N-CNTs to determine N 1s CLBEs. The results show that the distribution of N atoms within the structures is complex and different N defects coexist.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ala Hamd Hssain, Niyazi Bulut, Tankut Ates, Suleyman Koytepe, Ali Kurucay, Hanifi Kebiroglu, Omer Kaygili
Summary: This study presents an extensive experimental and theoretical analysis of Mg-doped hydroxyapatite samples with additional Sm doping at varying amounts. The results show that the bandgap energy decreases and the linear attenuation coefficient increases with increasing Sm doping. The XRD and FTIR analysis reveals the phase composition and lattice parameters of the samples. The samples exhibit good thermal stability, but cell viability is affected by the presence of Sm.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Amin Azizi, Mehmet Dogan, Jeffrey D. Cain, Kyunghoon Lee, Xuanze Yu, Wu Shi, Emily C. Glazer, Marvin L. Cohen, Alex Zettl
Summary: Metallic transition-metal dichalcogenides (TMDs) are rich material systems with strong electron-electron and electron-phonon interactions leading to various collective electronic states. Substitutional doping with heavy atoms can modify interlayer interaction and collective electronic states in NbS2, allowing for easy exfoliation while maintaining superconductivity. Additionally, Re dopants can stabilize native CDW patterns that are not stable in pristine NbS2 according to first-principles calculations.
Article
Chemistry, Physical
Huiting Zhao, Qijie Wang, Haolun Ma, Yu Zhao, Ling Li, Pinbo Li, Junfeng Yan, Jiangni Yun, Wu Zhao, Han Zhang, Zhiyong Zhang, Chang Liu
Summary: A study on the absorption performance of N-doped reduced graphene oxide (N-rGO) based nano materials for electromagnetic waves (EMWs) has been conducted. By adjusting the ratio of graphene, an effective absorbing material, NiFe@N-C/rGO, has been successfully developed and its absorption mechanism has been revealed.
Article
Chemistry, Multidisciplinary
Heng Luo, Xiaoxu Wang, Chubin Wan, Lu Xie, Minhui Song, Ping Qian
Summary: The possibility of using transition metal/MXene as a catalyst for the nitrogen reduction reaction (NRR) was studied. It was found that Fe/MXenes doped with nonmetals F and S are the best candidates for catalyzing the reduction reaction.
Article
Chemistry, Physical
Marco Bonechi, Walter Giurlani, Martina Vizza, Matteo Savastano, Andrea Stefani, Antonio Bianchi, Claudio Fontanesi, Massimo Innocenti
Summary: The Oxygen Reduction Reaction (ORR) is a critical reaction in fuel cell efficiency, requiring highly effective electrocatalysts for proper boosting. This study combines experimental and theoretical results to explore the catalytic activity and mechanisms of composite catalysts formed by carbon nanotubes functionalized with palladium(II) complexes.
Article
Chemistry, Inorganic & Nuclear
Andrea Cornia, Adele Mucci, Matteo Briganti, Nathalie Bridonneau, Andrea Nava, Alessio Nicolini
Summary: The study investigates the diamagnetic analogue of tetrametallic, propeller-like single-molecule magnets [Ga-4(L4-Py)(2)(dpm)(6)] in EtOH. Through H-1 NMR spectroscopy and density functional theory calculations, it was found that the two enantiomers interconvert slowly. The solid-state structure suggests the existence of a lower symmetry stereoisomer, which needs to be clearly identified through NMR spectra.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Martina Vizza, Patrick Marcantelli, Claudia Giovani, Walter Giurlani, Paolo Giusti, Claudio Fontanesi, Massimo Innocenti
Summary: The legislation updates on drinking water control and human health have resulted in an increased demand for novel electrochemical low-cost sensors, particularly potentiometric ones. The development of an easy, low-cost potentiometric chloride sensor capable of continuous and real-time analysis has been investigated. The sensor, made of Ag/AgCl sintered pellet, demonstrated stable, reproducible, and accurate quantification of chloride in aqueous solutions compatible with drinking water, without the need for periodic calibration. This research opens up potential applications for the sensor in continuous, in situ, and real-time measurement of chloride ions in industrial processes, reducing the need for periodic maintenance.
Article
Chemistry, Multidisciplinary
Walter Giurlani, Martina Vizza, Federico Pizzetti, Marco Bonechi, Matteo Savastano, Lorenzo Sorace, Andrea Stefani, Claudio Fontanesi, Massimo Innocenti
Summary: In this study, magneto-electrochemistry experiments were conducted during the electrodeposition of a ferromagnetic Heusler alloy. The presence of a magnetic field was found to affect the electrochemical measurements and the macroscopic handedness (chirality) of the deposit.
APPLIED SCIENCES-BASEL
(2022)
Article
Materials Science, Multidisciplinary
Lorenzo Fabbri, Walter Giurlani, Giulia Mencherini, Antonio De Luca, Maurizio Passaponti, Emanuele Piciollo, Claudio Fontanesi, Andrea Caneschi, Massimo Innocenti
Summary: The role of thiourea as an organic additive in the nucleation and growth mechanism for copper deposition was studied and its application in decorative electroplating and fashion accessory industries was explored. The research showed that progressive nucleation was crucial for obtaining a shiny and homogeneous copper film, but an excess of thiourea could lead to parasitic adsorption reactions on the substrate surface. The optimal concentration of thiourea was determined to be 60 ppm for the used formulation of copper plating.
Article
Biochemistry & Molecular Biology
Marco Bonechi, Walter Giurlani, Massimo Innocenti, Dario Pasini, Suryakant Mishra, Roberto Giovanardi, Claudio Fontanesi
Summary: This paper investigates the mechanism of electrochemically induced carbon-bromine dissociation in 1-Br-2-methylnaphalene under reduction conditions. Quantum mechanical calculations reveal that the dissociation of the carbon-halogen bond occurs in a stepwise manner, leading to the formation of a bromide anion and an organic radical.
Article
Chemistry, Medicinal
Sara Righi, Luca Forti, Roberto Simonini, Valentina Ferrari, Daniela Prevedelli, Adele Mucci
Summary: This study used analytical chemistry techniques to investigate the natural products produced by Mediterranean specimens of the amphinomid fireworm, Hermodice carunculata. It identified and characterized eight novel compounds, named carunculines. The study also conducted preliminary investigations into the adaptive features of these compounds and found a correlation between their abundance and the evolutionary history of the worms.
Article
Materials Science, Multidisciplinary
Andrea Stefani, Natalia Tanaka Fonollosa, Walter Giurlani, Roberto Giovanardi, Claudio Fontanesi
Summary: This work explores the electropolymerization of polyaniline (PANI) as a suitable coating or substrate for Nickel (Ni) and Magnetite (Fe3O4) surfaces. The obtained PANI coatings show stability and consistency at the interface of both Ni and Fe3O4 ferromagnetic materials.
Article
Materials Science, Multidisciplinary
Francesca Parenti, Raffaella Capelli, Adele Mucci, Cecilia Mortalo, Guido Paolicelli, Laura Pigani, Davide Vanossi, Monica Caselli
Summary: This paper reports the synthesis and characterization of a new alkoxy benzodithiophene-based small molecule, BDTCOR, which has two stereocenters and two end-capping acetyl groups. The spectroscopic properties and computational data suggest that BDTCOR is a candidate for optoelectronic applications due to its broad UV-Vis absorption spectrum and suitable fluorescence properties. Thin films of BDTCOR were deposited on SiO2 and PMMA substrates, and it was found that enantiopure BDTCOR shows different film morphology compared to the stereoisomeric mixture, indicating a tendency to generate supramolecular well-ordered structures. Additionally, the electronic circular dichroism spectra showed intense Cotton effect in vapor-deposited films, suggesting a synergic role of chirality and deposition technique on molecular order.
Article
Biochemistry & Molecular Biology
Giacomo Setti, Valeria Righi, Adele Mucci, Lucia Panari, Giuditta Bernardelli, Elisabetta Tarentini, Anna Gambini, Ugo Consolo, Luigi Generali, Cristina Magnoni, Marco Meleti, Gilda Sandri, Pierantonio Bellini
Summary: The aim of this study is to compare the salivary metabolomes of pSS patients with healthy controls using NMR analysis. About 50 metabolites were detected and assigned, and the results indicated that the metabolite composition of saliva can effectively differentiate pSS patients from healthy controls.
Article
Polymer Science
Niccolo Braidi, Francesca Parenti, Giulia Scurani, Francesco Tassinari, Mirko Buffagni, Luisa Bonifaci, Gianfranco Cavalca, Nicolo Pettenuzzo, Franco Ghelfi
Summary: Ascorbic acid is a promising regenerating agent for ARGET ATRP due to its sustainability and environmental friendliness, especially its anion form that exhibits a higher kinetic rate constant of reduction toward the copper catalyst. However, in the polymerization of hydrophobic monomers, the neutralization of ascorbic acid with inorganic bases leads to a heterogeneous system that is not suitable for industrial applications.
Article
Chemistry, Multidisciplinary
Arsen Raza, Adele Mucci, Alessio Nicolini, Andrea Cornia
Summary: Lithium oligo-alpha-pyridylamides are useful intermediates in coordination chemistry, and can be used to synthesize extended metal atom chains with variable coordination numbers.
CHEMISTRY-SWITZERLAND
(2022)
Article
Chemistry, Multidisciplinary
Elena Castellini, Fabrizio Bernini, Lorenzo Sebastianelli, Beatrice Bighi, Claro Ignacio Sainz-Diaz, Adele Mucci, Daniele Malferrari, Antonio Ranieri, Giulio Gorni, Carlo Marini, Maria Franca Brigatti, Marco Borsari
Summary: Chemical gardens grown from different copper salts were characterized, with different main crystalline phases observed. All materials showed efficient and rapid uptake of ammonia, with copper nitrate and copper chloride releasing water and becoming wet after a period of time, while only copper sulfate remained dry.
Article
Chemistry, Physical
Martina Vizza, Giulio Pappaianni, Walter Giurlani, Andrea Stefani, Roberto Giovanardi, Massimo Innocenti, Claudio Fontanesi
Summary: The research aims to expand the application of PEDOT through electrochemical deposition, particularly in the preparation of thin films in tight contact with electrode surfaces. The study demonstrates that using PEDOT films as the base material for a copper layer allows for the preparation of a hybrid electronic device.
