ACS Physical Chemistry Au最新文献_第4页

Enhanced Grätzel Solar Cells Using Carbon Nanodots and Natural Dye. 利用碳纳米点和天然染料增强Grätzel太阳能电池。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-16 eCollection Date: 2025-03-26 DOI: 10.1021/acsphyschemau.4c00080

Moisés do Amaral Amancio, Yonny Romaguera Barcelay, Ariamna Gandarilla, Ronald Rastre Sales, Thiago Monteiro de Souza, Francisco Xavier Nobre, Ellen Raphael, Walter Ricardo Brito

{"title":"Enhanced Grätzel Solar Cells Using Carbon Nanodots and Natural Dye.","authors":"Moisés do Amaral Amancio, Yonny Romaguera Barcelay, Ariamna Gandarilla, Ronald Rastre Sales, Thiago Monteiro de Souza, Francisco Xavier Nobre, Ellen Raphael, Walter Ricardo Brito","doi":"10.1021/acsphyschemau.4c00080","DOIUrl":"10.1021/acsphyschemau.4c00080","url":null,"abstract":"Photoluminescent carbon nanodots have shown great potential in various scientific fields, with prominence in technological applications. Their low toxicity, affordability, and biocompatibility make them a promising alternative in developing next-generation solar cells. This study explored carbon nanodots (CNDs) as an alternative to traditional carbon allotropes, focusing on creating sustainable and environmentally friendly Grätzel-type solar cells using low-cost materials. The feasibility of CNDs, in conjunction with Leandra australis fruit dye as TiO2 sensitizers, was investigated, as well as the impact on the diffusion coefficient of I3 - in the electrolyte due to excess I2. The synergistic interaction between the dye and CNDs altered the material energy states, red-shifting the solution's light absorption region (Dye-CNDs). Improved V oc and J sc values were recorded, and as a result, a 5% increase in energy conversion efficiency (η) was calculated for the FTO/TiO2-Dye-CNDs photoanode cell compared to the control photoanode cell (FTO/TiO2-Dye). These results highlight the promising potential of CNDs as a low-cost alternative to significantly enhance the potential of Grätzel-type solar cells, paving the way for more sustainable energy solutions.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 2","pages":"151-161"},"PeriodicalIF":3.7,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11950868/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143754977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhanced Grätzel Solar Cells Using Carbon Nanodots and Natural Dye 利用碳纳米点和天然染料增强Grätzel太阳能电池

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-16 DOI: 10.1021/acsphyschemau.4c0008010.1021/acsphyschemau.4c00080

Moisés do Amaral Amancio, Yonny Romaguera Barcelay*, Ariamna Gandarilla, Ronald Rastre Sales, Thiago Monteiro de Souza, Francisco Xavier Nobre, Ellen Raphael and Walter Ricardo Brito*,

{"title":"Enhanced Grätzel Solar Cells Using Carbon Nanodots and Natural Dye","authors":"Moisés do Amaral Amancio, Yonny Romaguera Barcelay*, Ariamna Gandarilla, Ronald Rastre Sales, Thiago Monteiro de Souza, Francisco Xavier Nobre, Ellen Raphael and Walter Ricardo Brito*, ","doi":"10.1021/acsphyschemau.4c0008010.1021/acsphyschemau.4c00080","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00080https://doi.org/10.1021/acsphyschemau.4c00080","url":null,"abstract":"Photoluminescent carbon nanodots have shown great potential in various scientific fields, with prominence in technological applications. Their low toxicity, affordability, and biocompatibility make them a promising alternative in developing next-generation solar cells. This study explored carbon nanodots (CNDs) as an alternative to traditional carbon allotropes, focusing on creating sustainable and environmentally friendly Grätzel-type solar cells using low-cost materials. The feasibility of CNDs, in conjunction with Leandra australis fruit dye as TiO2 sensitizers, was investigated, as well as the impact on the diffusion coefficient of I3– in the electrolyte due to excess I2. The synergistic interaction between the dye and CNDs altered the material energy states, red-shifting the solution’s light absorption region (Dye-CNDs). Improved Voc and Jsc values were recorded, and as a result, a 5% increase in energy conversion efficiency (η) was calculated for the FTO/TiO2-Dye-CNDs photoanode cell compared to the control photoanode cell (FTO/TiO2-Dye). These results highlight the promising potential of CNDs as a low-cost alternative to significantly enhance the potential of Grätzel-type solar cells, paving the way for more sustainable energy solutions.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 2","pages":"151–161 151–161"},"PeriodicalIF":3.7,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00080","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143696275","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-10 DOI: 10.1021/acsphyschemau.4c0008910.1021/acsphyschemau.4c00089

Fábio J. Amorim, and , Giovanni F. Caramori*,

{"title":"Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight","authors":"Fábio J. Amorim,  and , Giovanni F. Caramori*, ","doi":"10.1021/acsphyschemau.4c0008910.1021/acsphyschemau.4c00089","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00089https://doi.org/10.1021/acsphyschemau.4c00089","url":null,"abstract":"The present study elucidated the role of both hydrogen and halogen bonds, from an electronic structure perspective, in the anion recognition process by the [2]catenane (1) containing a moiety with hydrogen bond donors entangled with another macrocyclic halogen bond donor. Spherical and nonspherical anions have been employed. The roles of different σ–hole donors have also been considered. The structure of 1 was modified by incorporating other σ–hole donors, namely bromine, chlorine, fluorine, as well as −Te–CH3 as a chalcogen bond donor, leading to the modified [2]catenanes 2–5. Insights into anion recognition were gained by quantifying the contributions of not only the mechanical but also hydrogen and halogen/chalcogen bonds to anion recognition using the GKS-EDA energy partition scheme and homodesmostic reactions scheme. GKS-EDA reveals that the anions Cl– and TS– exhibit the most stabilizing interactions with the 1 binding pocket. The EDA results confirm that by changing from a stronger σ-hole donor (I) to a weaker σ-hole donor (F) will have a considerable impact on anion interaction, thereby demonstrating that the halogen bonds formed between the [2]catenane and the anion play a pivotal role.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"101–111 101–111"},"PeriodicalIF":3.7,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00089","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143084567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight.

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-10 eCollection Date: 2025-01-22 DOI: 10.1021/acsphyschemau.4c00089

Fábio J Amorim, Giovanni F Caramori

{"title":"Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight.","authors":"Fábio J Amorim, Giovanni F Caramori","doi":"10.1021/acsphyschemau.4c00089","DOIUrl":"10.1021/acsphyschemau.4c00089","url":null,"abstract":"The present study elucidated the role of both hydrogen and halogen bonds, from an electronic structure perspective, in the anion recognition process by the [2]catenane (1) containing a moiety with hydrogen bond donors entangled with another macrocyclic halogen bond donor. Spherical and nonspherical anions have been employed. The roles of different σ-hole donors have also been considered. The structure of 1 was modified by incorporating other σ-hole donors, namely bromine, chlorine, fluorine, as well as -Te-CH3 as a chalcogen bond donor, leading to the modified [2]catenanes 2-5. Insights into anion recognition were gained by quantifying the contributions of not only the mechanical but also hydrogen and halogen/chalcogen bonds to anion recognition using the GKS-EDA energy partition scheme and homodesmostic reactions scheme. GKS-EDA reveals that the anions Cl- and TS- exhibit the most stabilizing interactions with the 1 binding pocket. The EDA results confirm that by changing from a stronger σ-hole donor (I) to a weaker σ-hole donor (F) will have a considerable impact on anion interaction, thereby demonstrating that the halogen bonds formed between the [2]catenane and the anion play a pivotal role.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"101-111"},"PeriodicalIF":3.7,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11758374/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143047872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP4 Monolayer

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-04 DOI: 10.1021/acsphyschemau.4c0006810.1021/acsphyschemau.4c00068

José A. S. Laranjeira, Nicolas Martins, Pablo A. Denis and Julio Sambrano*,

{"title":"High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP4 Monolayer","authors":"José A. S. Laranjeira, Nicolas Martins, Pablo A. Denis and Julio Sambrano*, ","doi":"10.1021/acsphyschemau.4c0006810.1021/acsphyschemau.4c00068","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00068https://doi.org/10.1021/acsphyschemau.4c00068","url":null,"abstract":"This study introduces the penta-structured semiconductor p-CGeP4 through density functional theory simulations, which possesses an indirect band gap transition of 3.20 eV. Mechanical analysis confirms the mechanical stability of p-CGeP4, satisfying Born–Huang criteria. Notably, p-CGeP4 has significant direct (e31 = −11.27 and e36 = −5.34 × 10–10 C/m) and converse (d31 = −18.52 and d36 = −13.18 pm/V) piezoelectric coefficients, surpassing other pentagon-based structures. Under tensile strain, the band gap energy increases to 3.31 eV at 4% strain, then decreases smoothly to 1.97 eV at maximum stretching, representing an ∼38% variation. Under compressive strain, the band gap decreases almost linearly to 2.65 eV at −8% strain and then drops sharply to 0.97 eV, an ∼69% variation. Strongly basic conditions result in a promising band alignment for the new p-CGeP4 monolayer. This suggests potential photocatalytic behavior across all tensile strain regimes and significant compression levels (ε = 0% to −8%). This study highlights the potential of p-CGeP4 for groundbreaking applications in nanoelectronic devices and materials engineering.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"62–71 62–71"},"PeriodicalIF":3.7,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00068","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143086983","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP₄ Monolayer.

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-04 eCollection Date: 2025-01-22 DOI: 10.1021/acsphyschemau.4c00068

José A S Laranjeira, Nicolas Martins, Pablo A Denis, Julio Sambrano

{"title":"High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP4 Monolayer.","authors":"José A S Laranjeira, Nicolas Martins, Pablo A Denis, Julio Sambrano","doi":"10.1021/acsphyschemau.4c00068","DOIUrl":"10.1021/acsphyschemau.4c00068","url":null,"abstract":"This study introduces the penta-structured semiconductor p-CGeP4 through density functional theory simulations, which possesses an indirect band gap transition of 3.20 eV. Mechanical analysis confirms the mechanical stability of p-CGeP4, satisfying Born-Huang criteria. Notably, p-CGeP4 has significant direct (e 31 = -11.27 and e 36 = -5.34 × 10-10 C/m) and converse (d 31 = -18.52 and d 36 = -13.18 pm/V) piezoelectric coefficients, surpassing other pentagon-based structures. Under tensile strain, the band gap energy increases to 3.31 eV at 4% strain, then decreases smoothly to 1.97 eV at maximum stretching, representing an ∼38% variation. Under compressive strain, the band gap decreases almost linearly to 2.65 eV at -8% strain and then drops sharply to 0.97 eV, an ∼69% variation. Strongly basic conditions result in a promising band alignment for the new p-CGeP4 monolayer. This suggests potential photocatalytic behavior across all tensile strain regimes and significant compression levels (ε = 0% to -8%). This study highlights the potential of p-CGeP4 for groundbreaking applications in nanoelectronic devices and materials engineering.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"62-71"},"PeriodicalIF":3.7,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11758271/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143047878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structure Characterization of a Disordered Peptide Using In-Droplet Hydrogen/Deuterium Exchange Mass Spectrometry and Molecular Dynamics

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-11-13 DOI: 10.1021/acsphyschemau.4c0004810.1021/acsphyschemau.4c00048

Mohammad A. Rahman, Mst Nigar Sultana, Daud Sharif, Sultan Mahmud, Justin Legleiter, Peng Li, Blake Mertz* and Stephen J. Valentine*,

{"title":"Structure Characterization of a Disordered Peptide Using In-Droplet Hydrogen/Deuterium Exchange Mass Spectrometry and Molecular Dynamics","authors":"Mohammad A. Rahman, Mst Nigar Sultana, Daud Sharif, Sultan Mahmud, Justin Legleiter, Peng Li, Blake Mertz* and Stephen J. Valentine*, ","doi":"10.1021/acsphyschemau.4c0004810.1021/acsphyschemau.4c00048","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00048https://doi.org/10.1021/acsphyschemau.4c00048","url":null,"abstract":"In-droplet hydrogen/deuterium exchange (HDX)-mass spectrometry (MS) experiments have been conducted for peptides of highly varied conformational type. A new model is presented that combines the use of protection factors (PF) from molecular dynamics (MD) simulations with intrinsic HDX rates (kint) to obtain a structure-to-reactivity calibration curve. Using the model, the relationship of peptide structural flexibility and HDX reactivity for different peptides is elucidated. Additionally, the model is used to describe the degree of conformational flexibility and structural bias for the disease-relevant Nt17 peptide; although highly flexible, intrinsically primed for facile conversion to α-helical conformation upon binding with molecular partners imparts significant in-droplet HDX protection for this peptide. In the future, a scale may be developed whereby HDX reactivity is predictive of the degree of structural flexibility and bias (propensity to form 2° structural elements such as α-helix, β-sheet, and β-turn) for intrinsically disordered regions (IDRs). Such structural resolution may ultimately be used for high-throughput screening of IDR structural transformation(s) upon binding of ligands such as drug candidates.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"17–29 17–29"},"PeriodicalIF":3.7,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00048","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143091525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structure Characterization of a Disordered Peptide Using In-Droplet Hydrogen/Deuterium Exchange Mass Spectrometry and Molecular Dynamics.

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-11-13 eCollection Date: 2025-01-22 DOI: 10.1021/acsphyschemau.4c00048

Mohammad A Rahman, Mst Nigar Sultana, Daud Sharif, Sultan Mahmud, Justin Legleiter, Peng Li, Blake Mertz, Stephen J Valentine

{"title":"Structure Characterization of a Disordered Peptide Using In-Droplet Hydrogen/Deuterium Exchange Mass Spectrometry and Molecular Dynamics.","authors":"Mohammad A Rahman, Mst Nigar Sultana, Daud Sharif, Sultan Mahmud, Justin Legleiter, Peng Li, Blake Mertz, Stephen J Valentine","doi":"10.1021/acsphyschemau.4c00048","DOIUrl":"10.1021/acsphyschemau.4c00048","url":null,"abstract":"In-droplet hydrogen/deuterium exchange (HDX)-mass spectrometry (MS) experiments have been conducted for peptides of highly varied conformational type. A new model is presented that combines the use of protection factors (PF) from molecular dynamics (MD) simulations with intrinsic HDX rates (k int) to obtain a structure-to-reactivity calibration curve. Using the model, the relationship of peptide structural flexibility and HDX reactivity for different peptides is elucidated. Additionally, the model is used to describe the degree of conformational flexibility and structural bias for the disease-relevant Nt17 peptide; although highly flexible, intrinsically primed for facile conversion to α-helical conformation upon binding with molecular partners imparts significant in-droplet HDX protection for this peptide. In the future, a scale may be developed whereby HDX reactivity is predictive of the degree of structural flexibility and bias (propensity to form 2° structural elements such as α-helix, β-sheet, and β-turn) for intrinsically disordered regions (IDRs). Such structural resolution may ultimately be used for high-throughput screening of IDR structural transformation(s) upon binding of ligands such as drug candidates.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"17-29"},"PeriodicalIF":3.7,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11758492/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143047993","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Understanding Ion Transport in Alkyl Dicarbonates: An Experimental and Computational Study

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-11-10 DOI: 10.1021/acsphyschemau.4c0007810.1021/acsphyschemau.4c00078

Samuel Emilsson, Marcelo Albuquerque, Pernilla Öberg, Daniel Brandell and Mats Johansson*,

{"title":"Understanding Ion Transport in Alkyl Dicarbonates: An Experimental and Computational Study","authors":"Samuel Emilsson, Marcelo Albuquerque, Pernilla Öberg, Daniel Brandell and Mats Johansson*, ","doi":"10.1021/acsphyschemau.4c0007810.1021/acsphyschemau.4c00078","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00078https://doi.org/10.1021/acsphyschemau.4c00078","url":null,"abstract":"In an effort to improve safety and cycling stability of liquid electrolytes, the use of dicarbonates has been explored. In this study, four dicarbonate structures with varying end groups and spacers are investigated. The effect of these structural differences on the physical and ion transport properties is elucidated, showing that the end group has a significant influence on ion transport. The solvation structure and ion transport in the dicarbonates are compared to those of the linear carbonates dimethyl carbonate (DMC) and diethyl carbonate (DEC). Although the carbonate coordination numbers (CN) are similar in the different systems, the CN from the anion is higher in dicarbonate electrolytes. At low salt concentrations, rapid solvent exchange is observed in the DMC- and DEC-containing systems, transitioning to a more correlated ion transport at high salt concentration. In contrast, the exchange of solvents around lithium ions (Li+) is limited in the dicarbonate systems regardless of the salt concentration, with only one carbonate group from each molecule participating in the coordination. In addition, according to the molecular dynamics simulations, Li+ mainly moves together with coordinating dicarbonate molecules and anion(s).","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"80–91 80–91"},"PeriodicalIF":3.7,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00078","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143091672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Understanding Ion Transport in Alkyl Dicarbonates: An Experimental and Computational Study.

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-11-10 eCollection Date: 2025-01-22 DOI: 10.1021/acsphyschemau.4c00078

Samuel Emilsson, Marcelo Albuquerque, Pernilla Öberg, Daniel Brandell, Mats Johansson

{"title":"Understanding Ion Transport in Alkyl Dicarbonates: An Experimental and Computational Study.","authors":"Samuel Emilsson, Marcelo Albuquerque, Pernilla Öberg, Daniel Brandell, Mats Johansson","doi":"10.1021/acsphyschemau.4c00078","DOIUrl":"10.1021/acsphyschemau.4c00078","url":null,"abstract":"In an effort to improve safety and cycling stability of liquid electrolytes, the use of dicarbonates has been explored. In this study, four dicarbonate structures with varying end groups and spacers are investigated. The effect of these structural differences on the physical and ion transport properties is elucidated, showing that the end group has a significant influence on ion transport. The solvation structure and ion transport in the dicarbonates are compared to those of the linear carbonates dimethyl carbonate (DMC) and diethyl carbonate (DEC). Although the carbonate coordination numbers (CN) are similar in the different systems, the CN from the anion is higher in dicarbonate electrolytes. At low salt concentrations, rapid solvent exchange is observed in the DMC- and DEC-containing systems, transitioning to a more correlated ion transport at high salt concentration. In contrast, the exchange of solvents around lithium ions (Li+) is limited in the dicarbonate systems regardless of the salt concentration, with only one carbonate group from each molecule participating in the coordination. In addition, according to the molecular dynamics simulations, Li+ mainly moves together with coordinating dicarbonate molecules and anion(s).","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 1","pages":"80-91"},"PeriodicalIF":3.7,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11758495/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143047995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0