Chemphyschem最新文献

Charge Transfer Effect on Relaxation Mechanism in Hydrated Pyrrole-Water Systems Following N-2s Ionization.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-03 DOI: 10.1002/cphc.202400962

Ravi Kumar, Aryya Ghosh, Nayana Vaval, Kankana Bhattacharjee

引用次数: 0

Valence electron count-based density functional theory to investigate structural stability, optoelectronic and thermoelectric properties of half-Heusler ZrYAu (Y = B, Al) alloys.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-03 DOI: 10.1002/cphc.202400921

Radja Nour El Imene Bennoui, Walid Adli, Y Al-Douri, Fadila Belkharroubi, Fatima Sidjilani, Abdelkader Bentayeb, Friha Khelfaoui, Nawal Belmiloud, Sid Ahmed Bendella, Lakhdar Alagui, Anis Samy Amine Dib, Mohammed Noureddine Belkaid

{"title":"Valence electron count-based density functional theory to investigate structural stability, optoelectronic and thermoelectric properties of half-Heusler ZrYAu (Y = B, Al) alloys.","authors":"Radja Nour El Imene Bennoui, Walid Adli, Y Al-Douri, Fadila Belkharroubi, Fatima Sidjilani, Abdelkader Bentayeb, Friha Khelfaoui, Nawal Belmiloud, Sid Ahmed Bendella, Lakhdar Alagui, Anis Samy Amine Dib, Mohammed Noureddine Belkaid","doi":"10.1002/cphc.202400921","DOIUrl":"https://doi.org/10.1002/cphc.202400921","url":null,"abstract":"The full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) and semi-classical Boltzmann transport theory under the constant relaxation time approximation has been employed to investigate the structural, mechanical, optoelectronic and thermoelectric properties of novel half-Heusler (HH) ZrYAu alloys (where Y = B or Al) with valence electron count (VEC) of 8. Our results indicate that both compounds are mechanically stable in structure Type 1 and possess negative formation energies. Additionally, ZrBAu and ZrAlAu display semiconducting behavior, with ZrBAu showing a direct band gap, 0.753 eV (0.774 eV) at point Γ→X and ZrAlAu exhibiting an indirect band gap, 0.431 eV (0.482 eV) at point Γ→Γ, using the generalized gradient approximation (GGA) and Modified Becke and Johnson-generalized gradient approximation (mBJ-GGA), respectively. Based on optical properties, both ZrBAu and ZrAlAu exhibit high optical conductivity within the visible spectrum. In terms of visible light absorption, ZrBAu primarily absorbs blue light, while ZrAlAu absorbs yellow, blue-green and violet light. However, both compounds are effective absorbers of UV light. Regarding thermoelectric performance, the thermoelectric parameters reveal that ZrBAu and ZrAlAu demonstrate significant p-type thermoelectric power. These half-Heusler alloys have a high-power factor, making them promising candidates for thermoelectric applications.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400921"},"PeriodicalIF":2.3,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143078734","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

Cyclically generated phase segregation synergizing with Si enhances lithium-ion storage capability.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-03 DOI: 10.1002/cphc.202401007

Haoyuan Zhu, Zaoyan Yu, Yushuai Song, Shun Liu, Luzheng Zhao, Jiancong Guo, Wenruo Li, Xu Han, Zhongsheng Wen

引用次数: 0

Exploring the Adsorption and Reactions of Methyl Radicals on M(111) Surfaces (M = Cu, Ag, Au): A DFT Study.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-03 DOI: 10.1002/cphc.202400979

Pankaj Kumar, Dan Meyerstein, Amir Mizrahi, Haya Kornweitz

{"title":"Exploring the Adsorption and Reactions of Methyl Radicals on M(111) Surfaces (M = Cu, Ag, Au): A DFT Study.","authors":"Pankaj Kumar, Dan Meyerstein, Amir Mizrahi, Haya Kornweitz","doi":"10.1002/cphc.202400979","DOIUrl":"https://doi.org/10.1002/cphc.202400979","url":null,"abstract":"It was reported that adsorbed methyl radicals produce ethane with Ag0- and Au0-nanoparticles in aqueous media, whereas on Cu0-powders, the product is methanol. The source of these differences was explored computationally, using the DFT method. The results indicate that up to six radicals can be adsorbed on Ag(111) and Au(111), (top site), while only four can be adsorbed on Cu(111) (fcc site), each surface containing eight atoms. The diffusion of the radicals on the surface is very easy on silver and copper, as this is achieved with a very low barrier (0.06 eV and 0.15 eV for Ag(111) and Cu(111), respectively), while on Au(111), the barrier is higher, 0.51 eV. The formation of ethane via a reaction of two adsorbed radicals is thermodynamically plausible for all studied coverage ratios on the three surfaces, but kinetically, it is plausible at room temperature only on Au(111) and Ag(111) at full coverage. Ethane can also be produced on Au(111) and Ag(111) by a collision of a solvated radical and an adsorbed radical. This is a barrierless process. On Cu(111), the yield of such a process is CH4(aq), and an adsorbed CH2 which reacts further with a non-adsorbed water molecule to produce adsorbed CH3OH.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400979"},"PeriodicalIF":2.3,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143078730","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

In situ formed Organic Sodium Salt/rGO Nanocomposite as Anode Material for Sodium Ion Batteries.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-02-01 DOI: 10.1002/cphc.202400909

Qianwen Xue, Yuansheng Luo, Xiaoxue Tu, Haoyu Yin, Jingfu Chen, Fei Wu, Cheng Zhong, Linna Zhu

引用次数: 0

DFT Study of the ORR Catalytic Activity of As-Doped and As-N Co-Doped Graphene Substrates.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-31 DOI: 10.1002/cphc.202401080

Jinlong Wang, Xiaoliang Zhang, Tingting Chen, Jinmin Guo, Weiwei Shao, HongFeng Yan, Bingling He, Wei Song, Qingling Meng, Xiaochun Li

引用次数: 0

Unveiling Molecular Symmetry through Twisted X-Ray Diffraction.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-31 DOI: 10.1002/cphc.202401042

Roya Moghaddasi Fereidani, Zilong Tang, Haiwang Yong

引用次数: 0

Deciphering the Stability of Porous Ionic Liquids: Flow Dynamics, Liquid Structure and Suspension Energetics.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-30 DOI: 10.1002/cphc.202401101

Margarida Costa Gomes, Agilio Padua, Cintia Correa, Chiara Corsini, Gauthier Legrand, Jocasta Avila, Sebastien Manneville, Thibaut Divoux

引用次数: 0

Lessons learned on obtaining reliable dynamic properties for ionic liquids.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-30 DOI: 10.1002/cphc.202401048

Tom Frömbgen, Paul Zaby, Vahideh Alizadeh, Juarez L F Da Silva, Barbara Kirchner, Tuanan C Lourenço

{"title":"Lessons learned on obtaining reliable dynamic properties for ionic liquids.","authors":"Tom Frömbgen, Paul Zaby, Vahideh Alizadeh, Juarez L F Da Silva, Barbara Kirchner, Tuanan C Lourenço","doi":"10.1002/cphc.202401048","DOIUrl":"https://doi.org/10.1002/cphc.202401048","url":null,"abstract":"Ionic liquids are nowadays investigated with respect to their use as electrolytes for high-performance energy storage materials. In this study, we provide a tutorial on how to calculate dynamic properties such as self-diffusion coefficients, ionic conductivities, transference numbers, as well as ion pair and ion cage dynamics, that all play a role in judging the applicability of ionic liquids as electrolytes. For the case of the ionic liquid ce{[C2C1Im][NTf2]}, we investigate the performance of different force fields. Amongst them are non-polarizable models employing unity charges, a charge-scaled version of a non-polarizable model, a polarizable model and another non-polarizable model with refined Lennard-Jones parameters. We also study the influence of the system size on the dynamic properties. While all studied force field models capture qualitatively correct trends, only the polarizable force field and the non-polarizable force field with refined Lennard-Jones parameters provide quantitative agreement to reference data, making the latter model very attractive for the reason of lower computational costs.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401048"},"PeriodicalIF":2.3,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143064095","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

Evaluation of Semiempirical Quantum Mechanical Methods for Zr-Based Metal-Organic Framework Catalysts.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-01-30 DOI: 10.1002/cphc.202400588

Thanh-Hiep Thi Le, Pablo Gómez-Orellana, Manuel Angel Ortuño

{"title":"Evaluation of Semiempirical Quantum Mechanical Methods for Zr-Based Metal-Organic Framework Catalysts.","authors":"Thanh-Hiep Thi Le, Pablo Gómez-Orellana, Manuel Angel Ortuño","doi":"10.1002/cphc.202400588","DOIUrl":"https://doi.org/10.1002/cphc.202400588","url":null,"abstract":"Zr-based metal-organic frameworks (MOFs) are typically employed in heterogeneous catalysis due to their porosity, chemical and thermal stability, and well-defined active sites. Density functional theory (DFT) is the workhorse to compute their electronic structure; however, it becomes very costly when dealing with reaction mechanisms involving large unit cells and vast configurational spaces. Semiempirical quantum mechanical (SQM) methods appear as an alternative approach to simulate such chemical systems at low computational cost, but their feasibility to model catalysis with MOFs is still unexplored. Thus, here we present a benchmark study on UiO-66 to evaluate the performance of SQM methods (PM6, PM7, GFN1-xTB, GFN2-xTB) against hybrid DFT (M06). We evaluate defective nodes, ligand exchange reactions, barrier heights, and host-guest interactions with metal nanoclusters. Despite some caveats, GFN1-xTB on properly constrained models is the best SQM method across all studied properties. Under proper supervision, this protocol holds promise for application in exploratory high-throughput screenings of Zr-based MOF catalysts, subject to further refinement with more accurate methods.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400588"},"PeriodicalIF":2.3,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143064189","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