Chemphyschem最新文献_第2页

Tuning the Growth Pattern of Triangular Silver Nanoplates from Lateral to Vertical by Secondary Metal Addition. 通过添加二次金属将三角形银纳米板的生长模式从横向调整为纵向

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-19 DOI: 10.1002/cphc.202400823

Jonas Kluitmann, Andrea Csáki, Wolfgang Fritzsche, Johann Michael Köhler

引用次数: 0

Designing Double Perovskites with Organic Dications for Enhancing Stability and Photoelectrical Performance.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-16 DOI: 10.1002/cphc.202400530

Yan Chen, Xun-Lei Ding, Shao-Peng Xu, Xin-Ying Shi, Yan Yan, Ang-Ran Wen, Wei Li, Jiao-Jiao Chen

{"title":"Designing Double Perovskites with Organic Dications for Enhancing Stability and Photoelectrical Performance.","authors":"Yan Chen, Xun-Lei Ding, Shao-Peng Xu, Xin-Ying Shi, Yan Yan, Ang-Ran Wen, Wei Li, Jiao-Jiao Chen","doi":"10.1002/cphc.202400530","DOIUrl":"https://doi.org/10.1002/cphc.202400530","url":null,"abstract":"Recently, the research on developing lead-free double-B-cation halide perovskites has attracted attention. However, Cs2InBiCl6, the most promising one, was shown to be thermodynamically unstable. To improve the stability, organic dication DiMA2+ (i. e., (CH2NH3)+(CH2)3(CH2NH3)+) is introduced to design the new double perovskite DiMAInBiX6 (X=Cl, Br, and I) based on Cs2InBiX6 by replacing two Cs+ with a DiMA2+. Density functional theory calculations were performed to study the geometric and photoelectric properties of the newly designed materials. Unlike Cs2InBiX6, both DiMAInBiCl6 and DiMAInBiBr6 can exist stably against decompositions, indicating that the replacement of Cs+ by DiMA2+ will improve stability of double perovskites due to the staple effect. In addition, the replacement causes an increase in the band gaps of DiMAInBiX6. Particularly, the calculated band gap of DiMAInBiBr6 (1.31 eV) is close to the optimal value of single junction perovskite solar cell (PSC). Under ideal conditions, the PSC model constructed with DiMAInBiBr6 performs the best in theoretical simulation. This work proposes DiMAInBiBr6 as a promising light absorber of PSC, which has high stability and photoelectric performance. It also suggests that the replacement of Cs+ by DiMA2+ may serve as a rational and practical way to design new organic-inorganic hybrid double perovskites.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400530"},"PeriodicalIF":2.3,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142834283","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Front Cover: Designing Alkylammonium Cations for Enhanced Solubility of Anionic Active Materials in Redox Flow Batteries: The Role of Bulk and Chain Length (ChemPhysChem 24/2024)

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-16 DOI: 10.1002/cphc.202482401

Benjoe Rey B. Visayas, Shyam K. Pahari, Tulsi M. Poudel, James A. Golen, Patrick J. Cappillino, Maricris L. Mayes

引用次数: 0

Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy: An Ab Initio Study

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-16 DOI: 10.1002/cphc.202482404

Farhan Khalid, Meifeng Li, Jing Liu, Hao Zhang

引用次数: 0

Cover Feature: Effect of Adding Phosphorus on Crystal Structure of W-V-Nb Complex Oxide and Catalytic Selective Oxidation of Acrolein (ChemPhysChem 24/2024)

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-16 DOI: 10.1002/cphc.202482402

Kaori Omata, Tomonori Nambu

引用次数: 0

Chromium Complex of Macrocyclic Ligands as Precursor for Nitric Oxide Release: A Theoretical Study

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-16 DOI: 10.1002/cphc.202482403

José Guadalupe Hernández, Pandiyan Thangarasu

引用次数: 0

Charge State Influence on Stability and Isomerism in Dehydrogenated PAHs: Insights from Anthracene, Acridine, and Phenazine.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-11 DOI: 10.1002/cphc.202400729

Khaldia Zghida, Farouk Hamza Reguig, Manuel Alcamí, Al Mokhtar Lamsabhi

{"title":"Charge State Influence on Stability and Isomerism in Dehydrogenated PAHs: Insights from Anthracene, Acridine, and Phenazine.","authors":"Khaldia Zghida, Farouk Hamza Reguig, Manuel Alcamí, Al Mokhtar Lamsabhi","doi":"10.1002/cphc.202400729","DOIUrl":"10.1002/cphc.202400729","url":null,"abstract":"In this study, we systematically explored the stability and isomerism of neutral and dehydrogenated polycyclic aromatic hydrocarbons (PAHs) in various charge states, focusing on anthracene, acridine, and phenazine. Our findings highlight key aspects that deepen the understanding of these molecules' reactivity and stability, relevant in both laboratory and astrophysical contexts. Structural symmetry and the presence of nitrogen atoms significantly impact PAH stability and reactivity. The optimal site for the first dehydrogenation varies with charge state, with notable differences in stability observed across different positions and charge states. For the loss of two hydrogens, there is a clear competition between low and high spin states, influenced by the positions of the hydrogens lost. Infrared spectral analysis reveals characteristic frequencies of conjugated Csp2-Csp2 bonds and variations across different charge states. The elimination of H2 typically occurs at adjacent carbons, forming bonds similar to triple bonds. Reaction networks for anthracene, acridine, and phenazine indicate preferred pathways for hydrogen loss, driven by the need to minimize charge repulsion and maintain aromaticity. Adjacent hydrogen loss is predominant in neutral and singly charged states, shifting to non-adjacent loss in higher charge states.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400729"},"PeriodicalIF":2.3,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142805803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, Characterization, and CO₂ Methanation Over Hierarchical ZSM-5-NiCoAl Layered Double Hydroxide Nanocomposites: Improvement of C-C Coupling to Ethane.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-10 DOI: 10.1002/cphc.202400926

Warot Prasanseang, Narasiri Maineawklang, Natthawoot Liwatthananukul, Supattra Somsri, Chularat Wattanakit

{"title":"Synthesis, Characterization, and CO2 Methanation Over Hierarchical ZSM-5-NiCoAl Layered Double Hydroxide Nanocomposites: Improvement of C-C Coupling to Ethane.","authors":"Warot Prasanseang, Narasiri Maineawklang, Natthawoot Liwatthananukul, Supattra Somsri, Chularat Wattanakit","doi":"10.1002/cphc.202400926","DOIUrl":"10.1002/cphc.202400926","url":null,"abstract":"To date, preparing materials with highly dispersed metal nanoparticles without metal agglomeration on a solid support is challenging. This work presents an alternative approach for synthesizing NiCo species on hierarchical ZSM-5 materials derived from a ZSM-5@NiCoAl-LDHs composite. The designed material was prepared by the growth of a NiCo-layered double hydroxides (LDHs) precursor on the surface of hierarchical ZSM-5 nanosheets. The effect of the weight ratio of NiCo-LDHs precursor to ZSM-5 on the composite properties has been studied. The results show that 45 wt.% LDHs (ZSM-5@NiCoAl-LDHs-45) is the most suitable condition for preparing NiCoAl-LDHs/ZSM-5 composite, which promotes a strong interaction between bimetallic NiCo and hierarchical ZSM-5. The ZSM-5@NiCoAl-LDHs-45 showed a BET surface of 386 m2 g-1, in which the surface area has been re-allocated between microspores and mesopores due to the presence of NiCoAl-LDHs composite. The catalyst was also tested for CO2 methanation at 380 °C under atmospheric hydrogen pressure. The results show that the catalyst could provide CO2 conversion of up to 40 % at WSHV of 2.91 h-1. Interestingly, it could not only promote methane but also provide a high selectivity of ethane, approximately 20.4 %. Moreover, the excellent catalytic stability of ethane production was illustrated over 24 hours of time-on-stream (TOS).","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400926"},"PeriodicalIF":2.3,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142799518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Graphitic Carbon Nitride Supported Boron Quantum Dots: A Transition Metal Free Alternative for Di-Nitrogen to Ammonia Reaction.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-09 DOI: 10.1002/cphc.202400766

Nikhil S Samudre, Sailaja Krishnamurty

{"title":"Graphitic Carbon Nitride Supported Boron Quantum Dots: A Transition Metal Free Alternative for Di-Nitrogen to Ammonia Reaction.","authors":"Nikhil S Samudre, Sailaja Krishnamurty","doi":"10.1002/cphc.202400766","DOIUrl":"10.1002/cphc.202400766","url":null,"abstract":"Presently, a sustainable electrochemical Nitrogen Reduction Reaction (NRR) has been essentially found to be viable on transition metal-based catalysts. However, being cost-effective and non-corrosive, metal-free catalysts present an ideal solution for a sustainable world. Herein, through a DFT-based study, we demonstrate metal-free NRR catalysts, boron quantum dots with 13 atoms as a case study and their chemically modified counterparts when anchored on graphitic carbon nitride (g-C3N4) surface. The best catalyst among the studied, a silicon-doped boron quantum dot with a cagelike structure, is found to favour the dinitrogen to ammonia reaction pathway with a low liming potential and potential rate-determining step (PDS) of -0.11 V and 0.27 eV, respectively. The present work demonstrates as to how boron quantum dots, which are reported to be experimentally synthesised, can be exploited for ammonia synthesis when supported on the surface. These catalysts effectively suppress the HER, thus establishing its suitability as an ideal catalyst. The work also represents a futuristic pathway towards a metal-free catalyst for NRR.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400766"},"PeriodicalIF":2.3,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142799515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modes of Binding of Small Molecules Dictate the Interruption of RBD-ACE2 Complex of SARS-CoV-2.

IF 2.3 3区化学

Chemphyschem Pub Date : 2024-12-07 DOI: 10.1002/cphc.202400751

Sithanantham Muneeswaran, Karuppiah Muruga Poopathi Raja

{"title":"Modes of Binding of Small Molecules Dictate the Interruption of RBD-ACE2 Complex of SARS-CoV-2.","authors":"Sithanantham Muneeswaran, Karuppiah Muruga Poopathi Raja","doi":"10.1002/cphc.202400751","DOIUrl":"10.1002/cphc.202400751","url":null,"abstract":"The spike protein is a vital target for therapeutic advancement to inhibit viral entrance. Given that the connection between Spike and ACE2 constitutes the initial phase of SARS-CoV-2 pathogenesis, obstructing this interaction presents a promising therapeutic approach. This work aims to find compounds from DrugBank that can modulate the stability of the spike RBD-ACE2 protein-protein complex. Employing a therapeutic repurposing strategy, we conducted molecular docking of over 9000 DrugBank compounds against the Spike RBD-ACE2 complex, on ten variants, including the wild-type. We also evaluated the intricate stability of the RBD-ACE2 proteins by molecular dynamics simulations, hydrogen bond analysis, RMSD analysis, radius of gyration analysis, and the QM-MM approach. We assessed the efficacy of the top ten candidates for each variant as an inhibitor. Our findings demonstrated for the first time that DrugBank small molecules can interact in three distinct modalities inside the extensive protein-protein interface of RBD and ACE2 complexes. The top ten analyses identified specific DrugBank candidates for each variant and molecules capable of binding to multiple variants. This comprehensive computational technique enables the screening and forecasting of hits for any big and shallow protein-protein interface drug targets.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400751"},"PeriodicalIF":2.3,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142791209","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0