ACS Physical Chemistry Au最新文献_第5页

Unveiling the Impact of Spin and Cation Dynamics on Raman Spectroscopy in Co-Ferrite. 揭示自旋和阳离子动力学对钴铁氧体拉曼光谱的影响。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-20 eCollection Date: 2025-03-26 DOI: 10.1021/acsphyschemau.4c00088

Tahani Saad Almutairi

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引用次数: 0

Unveiling the Impact of Spin and Cation Dynamics on Raman Spectroscopy in Co-Ferrite 揭示自旋和阳离子动力学对钴铁氧体拉曼光谱的影响

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-20 DOI: 10.1021/acsphyschemau.4c0008810.1021/acsphyschemau.4c00088

Tahani Saad Almutairi*,

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引用次数: 0

Ultrafast Spectroscopy of Chemical Transformations 化学转化的超快光谱学

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-17 DOI: 10.1021/acsphyschemau.4c0010010.1021/acsphyschemau.4c00100

Tanja Cuk*, Jin Z. Zhang* and Gemma Solomon*,

引用次数: 0

Ultrafast Spectroscopy of Chemical Transformations. 化学转化的超快光谱学。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-12-17 eCollection Date: 2025-01-22 DOI: 10.1021/acsphyschemau.4c00100

Tanja Cuk, Jin Z Zhang, Gemma Solomon

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 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 探索机械互锁分子在阴离子识别中的能力：一个计算的洞察力

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. 探索机械互锁分子在阴离子识别中的能力：一个计算的洞察力。

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 新型五角形CGeP4单层膜的高稳定性、压电响应和有前景的光催化活性

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. 新型五角形CGeP4单层膜的高稳定性、压电响应和有前景的光催化活性。

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

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引用次数: 0