Metal organic frameworks as polysulfide reaction modulators for lithium sulfur batteries: advances and perspectives
Chemphyschem. 2024 Apr 5:e202400239. doi: 10.1002/cphc.202400239. Online ahead of print.ABSTRACTCurrently, lithium sulfur (Li-S) battery with high theoretical energy density has attracted great research interest. However, the diffusion and loss process of intermediate lithium polysulfide during charge-discharge hindered the application of the Li-S batteryin modern life. To overcome this issue, metal organic frameworks (MOFs) and their composites have been regarded as effective additions to restrain the LiPS diffusion process for Li-S battery. Benefiting from the unique structure with rich active sites to adsorb LiPS and ac...
Source: Chemphyschem - April 5, 2024 Category: Chemistry Authors: Xuliang Fan You Zhang Ruosi Peng Zheng Liang Xunfu Zhou Xiaonan Luo Rong Chen Ping Li Dingshan Yu Source Type: research
Photophysics of Benzoxazole and Dicyano Functionalised Diketopyrrolopyrrole Derivatives: Insights into Ultrafast Processes and the Triplet State
In this study, we used femtosecond pump-probe spectroscopy to investigate the photo-initiated dynamics of thiophene linked DPP derivatives. The thio-DPPs are further functionalised by different electrons withdrawing terminal groups, namely benzoxazole and thiophene dicyanide. The benzoxazole derivative is strongly emissive and directly relaxes directly to the ground state chloroform solution. Thiophene dicyanide derivative exhibits distinct spectral evolution in the first 10 ps, associated with structural and vibronic process. Later, it crosses over to the triplet state with a yield of 20%. In the solid-state thin film, we...
Source: Chemphyschem - April 4, 2024 Category: Chemistry Authors: Yadu Ram Panthi Muhammed Arshad Thottappali Petra Hor áková Lubom ír Kubáč Ji ří Pfleger Miroslav Men šík Tuhin Khan Source Type: research
Chemical Bonding, 10Dq Parameter and Superexchange in the Model Compound KNiF3
Chemphyschem. 2024 Apr 4:e202400006. doi: 10.1002/cphc.202400006. Online ahead of print.ABSTRACTThe cubic field splitting parameter, 10Dq, plays a central role in the ligand field theory on insulating transition metal compounds. Experimental data prove that 10Dq depends on changes of the metal-ligand distance, R. Despite this fact has consequences on optical and magnetic properties of such compounds, its actual origin is still controversial. Seeking to clarify that crucial issue, this work is focused on KNiF3, a reference system among insulating transition metal compounds. By means of first principles calculations we show ...
Source: Chemphyschem - April 4, 2024 Category: Chemistry Authors: In és Sánchez-Movellán Jose Antonio Aramburu Miguel Moreno Source Type: research
Comprehensive study of Ti and Ta co-doping in Ni-rich cathode material LiNi0.8Mn0.1Co0.1O2 towards improving the electrochemical performance
Chemphyschem. 2024 Apr 4:e202400064. doi: 10.1002/cphc.202400064. Online ahead of print.ABSTRACTLayered Ni-rich oxides (LiNi1-x-yCoxMnyO2) cathode materials are of current interest in high-energy-demanding applications, such as electric vehicles because of high discharge capacity and high intercalation potential. Here, the effect of co-doping a small amount of Ti and Ta on the crystal structure, morphology, and electrochemical properties of high Ni-rich cathode material LiNi0.8Mn0.1Co0.1-x-yTixTayO2 (0.0 ≤ x+y ≤ 0.2) was systematically investigated. This work demonstrates that an optimum level of Ti and Ta doping is be...
Source: Chemphyschem - April 4, 2024 Category: Chemistry Authors: Deepak Kumar K Ramesha Source Type: research
Photophysics of Benzoxazole and Dicyano Functionalised Diketopyrrolopyrrole Derivatives: Insights into Ultrafast Processes and the Triplet State
In this study, we used femtosecond pump-probe spectroscopy to investigate the photo-initiated dynamics of thiophene linked DPP derivatives. The thio-DPPs are further functionalised by different electrons withdrawing terminal groups, namely benzoxazole and thiophene dicyanide. The benzoxazole derivative is strongly emissive and directly relaxes directly to the ground state chloroform solution. Thiophene dicyanide derivative exhibits distinct spectral evolution in the first 10 ps, associated with structural and vibronic process. Later, it crosses over to the triplet state with a yield of 20%. In the solid-state thin film, we...
Source: Chemphyschem - April 4, 2024 Category: Chemistry Authors: Yadu Ram Panthi Muhammed Arshad Thottappali Petra Hor áková Lubom ír Kubáč Ji ří Pfleger Miroslav Men šík Tuhin Khan Source Type: research
Chemical Bonding, 10Dq Parameter and Superexchange in the Model Compound KNiF3
Chemphyschem. 2024 Apr 4:e202400006. doi: 10.1002/cphc.202400006. Online ahead of print.ABSTRACTThe cubic field splitting parameter, 10Dq, plays a central role in the ligand field theory on insulating transition metal compounds. Experimental data prove that 10Dq depends on changes of the metal-ligand distance, R. Despite this fact has consequences on optical and magnetic properties of such compounds, its actual origin is still controversial. Seeking to clarify that crucial issue, this work is focused on KNiF3, a reference system among insulating transition metal compounds. By means of first principles calculations we show ...
Source: Chemphyschem - April 4, 2024 Category: Chemistry Authors: In és Sánchez-Movellán Jose Antonio Aramburu Miguel Moreno Source Type: research
Statistically derived proxy potentials accelerate geometry optimization of crystal structures
Chemphyschem. 2024 Apr 3:e202400254. doi: 10.1002/cphc.202400254. Online ahead of print.ABSTRACTThe crystal structures of known materials contain the information about the interatomic interactions that produced these stable compounds. Similar to the use of reported protein structures to extract effective interactions between amino acids, that has been a useful tool in protein structure prediction, we demonstrate how to use this statistical paradigm to learn the effective inter-atomic interactions in crystalline inorganic solids. By analyzing the reported crystallographic data for inorganic materials, we have constructed st...
Source: Chemphyschem - April 3, 2024 Category: Chemistry Authors: Dmytro Antypov Christopher M Collins Andrij Vasylenko Vladimir Gusev Michael W Gaultois George R Darling Matthew S Dyer Matthew J Rosseinsky Source Type: research
Effect of Thermo- and pH-sensitive Block Copolymer Structure and Composition on the Synthesis and Stabilization of Gold Nanoparticles
Chemphyschem. 2024 Apr 3:e202400194. doi: 10.1002/cphc.202400194. Online ahead of print.ABSTRACTHomopolymers of poly[N-(2-(diethylamino)ethyl) acrylamide] exhibit the ability to adsorb onto the surface of preformed or growing gold nanoparticles. The resulting hybrid materials possess a pH and thermo-sensitive nature. Consequently, their optical properties can be modulated by manipulating either the temperature or the pH. Moreover, introducing monomers based on poly(N-isopropyl acrylamide) into block or random statistical polymers enables further modulation of the thermosensitive properties. These copolymers, employed for t...
Source: Chemphyschem - April 3, 2024 Category: Chemistry Authors: Fang Yin Yuezhan Wan Diana Ciuculescu-Pradines Nancy Lauth-de Viguerie Jean-Daniel Marty Source Type: research
Electrochemical Nitrogen Reduction to Ammonia at Ambient Condition on the (111) Facets of Transition Metal Carbonitrides
Chemphyschem. 2024 Apr 3:e202300991. doi: 10.1002/cphc.202300991. Online ahead of print.ABSTRACTWe conducted ab-initio calculations to investigate a class of materials with the goal of enabling nitrogen activation and electrochemical ammonia production under ambient conditions. The source of protons at the anode could originate from either water splitting or H2, but our specific focus was on the cathode reaction, where nitrogen is reduced into ammonia. The conventional associative, dissociative, and Mars-van Krevelen mechanisms were investigated on the (111) facets of a range of metal carbonitrides. We explored the catalyt...
Source: Chemphyschem - April 3, 2024 Category: Chemistry Authors: Atef Iqbal Egill Sk úlason Younes Abghoui Source Type: research
Atomic Scale Insights into Reversible Oxygen Storage in Vanadium Oxide Thin Films
Chemphyschem. 2024 Apr 3:e202300988. doi: 10.1002/cphc.202300988. Online ahead of print.ABSTRACTMonolayer vanadium oxide films grown on Pt(111) supports can be reversibly switched between an oxygen-poor and an oxygen-rich composition, equivalent to V2O3 and V2O4.5, respectively. While the overall oxygen storage capacity of the film is quantified by X-ray photoelectron spectroscopy, the atomic-scale binding sites of the excess O species are determined by low-temperature scanning tunneling microscopy and electron diffraction. In the O-poor phase, the oxide takes the form of a honeycomb lattice that gets partially covered wit...
Source: Chemphyschem - April 3, 2024 Category: Chemistry Authors: Ghada Missaoui Piotr Igor Wemhoff Niklas Nilius Source Type: research
Charge Relay Without Proton Transfer: Coupling of Two Short Hydrogen Bonds via Imidazole in Models of Catalytic Triad of Serine Protease Active Site
Chemphyschem. 2024 Apr 2:e202300970. doi: 10.1002/cphc.202300970. Online ahead of print.ABSTRACTA homologous series of 20 substituted alcohol-imidazole-acetate model complexes imitating the charge relay system in Ser-His-Asp catalytic triad of serine proteases is considered quantum-chemically. We show qualitatively that the geometries of alcohol-imidazole and imidazole-acetate short hydrogen bonds are strongly coupled via the central imidazole and such complexes are capable of effectively relaying the charge from acetate to alcohol moiety upon relatively small concerted proton displacements. We hypothesize an alternative c...
Source: Chemphyschem - April 2, 2024 Category: Chemistry Authors: Elena Yu Tupikina Mark V Sigalov Omar Alkhuder Peter M Tolstoy Source Type: research
Spectral Phasor Applied to Spectrally-Resolved Single Molecule Localization Microscopy
Chemphyschem. 2024 Apr 2:e202400101. doi: 10.1002/cphc.202400101. Online ahead of print.ABSTRACTSpectrally-resolved single-molecule localization microscopy (srSMLM) has emerged as a powerful tool for exploring the spectral properties of single emitters in localization microscopy. By simultaneously capturing the spatial positions and spectroscopic signatures of individual fluorescent molecules, srSMLM opens up the possibility of investigating an additional dimension in super-resolution imaging. However, appropriate and dedicated tools are required to fully capitalize on the spectral dimension. Here, we propose the applicati...
Source: Chemphyschem - April 2, 2024 Category: Chemistry Authors: Hanna Manko Matthew G Burton Yves M ély Julien Godet Source Type: research
MB16 - (M = Sc, Y, La): Perfect Bowl-like Boron Clusters
In this study, we present a perfect (no defects) boron framework manifesting an inherently high-symmetry, bowl-like architecture, denoted as MB16- (M = Sc, Y, La). In MB16-, the B16 is coordinated to M atoms along the C5v-symmetry axis. The bowl-shaped MB16- structure is predicted to be the lowest-energy structure with superior stability, owing to its concentric (2π+10π) dual π aromaticity. Notably, the C5v-symmetry bowl-like B16- is profoundly stabilized through the doping of an M atom, facilitated by strong d-pπ interactions between M and boron motifs, in conjunction with additional electrostatic stabilization by an ...
Source: Chemphyschem - April 2, 2024 Category: Chemistry Authors: Xue Dong Lin-Hong Miao Yu-Qian Liu Li-Juan Cui Wei Feng Zhonghua Cui Source Type: research
Charge Relay Without Proton Transfer: Coupling of Two Short Hydrogen Bonds via Imidazole in Models of Catalytic Triad of Serine Protease Active Site
Chemphyschem. 2024 Apr 2:e202300970. doi: 10.1002/cphc.202300970. Online ahead of print.ABSTRACTA homologous series of 20 substituted alcohol-imidazole-acetate model complexes imitating the charge relay system in Ser-His-Asp catalytic triad of serine proteases is considered quantum-chemically. We show qualitatively that the geometries of alcohol-imidazole and imidazole-acetate short hydrogen bonds are strongly coupled via the central imidazole and such complexes are capable of effectively relaying the charge from acetate to alcohol moiety upon relatively small concerted proton displacements. We hypothesize an alternative c...
Source: Chemphyschem - April 2, 2024 Category: Chemistry Authors: Elena Yu Tupikina Mark V Sigalov Omar Alkhuder Peter M Tolstoy Source Type: research
Spectral Phasor Applied to Spectrally-Resolved Single Molecule Localization Microscopy
Chemphyschem. 2024 Apr 2:e202400101. doi: 10.1002/cphc.202400101. Online ahead of print.ABSTRACTSpectrally-resolved single-molecule localization microscopy (srSMLM) has emerged as a powerful tool for exploring the spectral properties of single emitters in localization microscopy. By simultaneously capturing the spatial positions and spectroscopic signatures of individual fluorescent molecules, srSMLM opens up the possibility of investigating an additional dimension in super-resolution imaging. However, appropriate and dedicated tools are required to fully capitalize on the spectral dimension. Here, we propose the applicati...
Source: Chemphyschem - April 2, 2024 Category: Chemistry Authors: Hanna Manko Matthew G Burton Yves M ély Julien Godet Source Type: research
