Chinese Journal of Chemical Physics最新文献_第4页

Chinese Abstracts 中文摘要

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-10-01 DOI: 10.1063/1674-0068/36/05/cabs

引用次数: 0

Author Correction to “Mesoscale Simulation of Vesiculation of Lipid Droplets” 作者对“脂滴囊化的中尺度模拟”的更正

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-10-01 DOI: 10.1063/1674-0068/cjcp1405094-1

Rui Xu, Zi-lu Wang, Xue-hao He

引用次数: 0

Photothermal catalytic selective oxidation of isobutane to methacrylic acid over keggin-type heteropolyacid keggin型杂多酸催化异丁烷选择性氧化制甲基丙烯酸的光热催化研究

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-10-01 DOI: 10.1063/1674-0068/cjcp2305056

Yichuan Wang, Xiao Sun, Zeyue Wei, Xuanyu Zhang, Weixin Huang

引用次数: 0

First-principles thermodynamics study of CO/OH induced disintegration of precious metal nanoparticles on TiO2(110) CO/OH诱导贵金属纳米颗粒在TiO2(110)上崩解的第一性原理热力学研究

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-08-01 DOI: 10.1063/1674-0068/cjcp2207111

Shiyan Cao, Sulei Hu, Wei-Xue Li

{"title":"First-principles thermodynamics study of CO/OH induced disintegration of precious metal nanoparticles on TiO2(110)","authors":"Shiyan Cao, Sulei Hu, Wei-Xue Li","doi":"10.1063/1674-0068/cjcp2207111","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2207111","url":null,"abstract":"Revealing the fundamental mechanisms governing reactant-induced disintegration of supported metal nanoparticles and their dependences on the metal component and reactant species is vital for improving the stability of supported metal nanocatalysts and single-atom catalysts. Here we use first-principles based disintegration thermodynamics to study the CO- and OH- induced disintegration of Ag, Cu, Au, Ni, Pt, Rh, Ru, and Ir nanoparticles into metal-reactant complexes (M(CO)n, M(OH)n, n=1 and 2) on the pristine and bridge oxygen vacancy site of TiO2(110). It was found that CO has a stronger interaction with these considered transition metals compared to OH, resulting in lower formation energy and a larger promotion effect on the disintegration of nanoparticles (NPs). The corresponding reactant adsorption energy shows a linear dependence on the metal cohesive energy, and metals with higher cohesive energies tend to have higher atomic stability due to their stronger binding with reactant and support. Further disintegration free energy calculations of NPs into metal-reactant complexes indicate only CO-induced disintegration of Ni, Rh, Ru, and Ir nanoparticles is thermodynamically feasible. These results provide a deeper understanding of reactant-induced disintegration of metal nanoparticles into thermodynamically stable metal single-atom catalysts.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"30 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135004002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Chinese Abstracts 中文摘要

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-08-01 DOI: 10.1063/1674-0068/36/04/cabs

引用次数: 0

Identifying intermediates of oxygen reduction reaction on nitrogen-doped fullerene by high-resolution tip-enhanced Raman scattering 用高分辨率尖端增强拉曼散射识别氮掺杂富勒烯上氧还原反应的中间体

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-08-01 DOI: 10.1063/1674-0068/cjcp2110215

Hai-Zhen Yu, Li Wang, Chuan-Kui Wang, Zhen Xie

{"title":"Identifying intermediates of oxygen reduction reaction on nitrogen-doped fullerene by high-resolution tip-enhanced Raman scattering","authors":"Hai-Zhen Yu, Li Wang, Chuan-Kui Wang, Zhen Xie","doi":"10.1063/1674-0068/cjcp2110215","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2110215","url":null,"abstract":"The oxygen reduction reaction (ORR) by the nitrogen-doped fullerene (C59N) catalyst demonstrates an excellent activity in hydrogen fuel cells. However, the intermediates and catalytic active sites in pathways have not been directly characterized, hindering the understanding of the enhanced activity mechanism for ORR on C59N. By taking the inhomogeneity of spatially confined plasmon into account, we theoretically propose that the high-resolution tip-enhanced Raman scattering (TERS) can effectively identify different intermediate configurations in ORR on C59N. With the modulation of the focused spatially confined plasmon center position, vibrational modes that are directly related to site-specific O2-C59N interactions in ORR can be lighted up and then selected out by TERS spectra. Furthermore, the vibration-resolved TERS images for the selected modes of different intermediate configurations give spatial hot spot around the adsorption site, providing the in-situ details of catalytic active sites in ORR on C59N. These findings serve as a good reference for future high-resolution TERS experiments on probing catalytic systems at the molecular scale.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"46 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135004000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Chinese Abstracts 中文摘要

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-06-01 DOI: 10.1063/1674-0068/36/03/cabs

引用次数: 0

Improved surface acidity of niobium doped tungstated-zirconia solid acid catalyst over production of 5-hydroxymethylfurfural 在5-羟甲基糠醛生产过程中，改善了掺铌钨氧化锆固体酸催化剂的表面酸度

IF 1 4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-06-01 DOI: 10.1063/1674-0068/cjcp2205093

Xiaojun Wang, Ni Lu, Yuan C. Fu, Ch. Lu, Meili Guan, Kunhua Wang, Hao Yu

{"title":"Improved surface acidity of niobium doped tungstated-zirconia solid acid catalyst over production of 5-hydroxymethylfurfural","authors":"Xiaojun Wang, Ni Lu, Yuan C. Fu, Ch. Lu, Meili Guan, Kunhua Wang, Hao Yu","doi":"10.1063/1674-0068/cjcp2205093","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2205093","url":null,"abstract":"The 5-hydroxymethylfurfural (5-HMF) acts as an important chemical intermediate to bridge the biomass resources and industrial applications, which shows the potential for green development. However, the performance of biomass materials conversion to 5-HMF is still limited in the green solvent. Herein, an effective approach is reported to prepare the highly efficient solid acid catalysts, NbOx/WOy-ZrO2, to improve fructose conversion. It is found that the introduction of Nb results in the generation of the niobium oxides, which improves acid sites and tunes the ratios of Brønsted acid and Lewis acid on the surface of the WOy-ZrO2 support. With the acidity improvement and increasing acid sites of the NbOx/WOy-ZrO2, the highest fructose conversion is 99% in water. Meanwhile, the 5-HMF yield and the selectivity are also as high as 50.1% and 50.7% under the reaction temperature of 180 °C for a short reaction time of 30 min. The proposed NbOx/WOy-ZrO2 catalyst strategy will not only open a new way for designing the solid acid catalysts to achieve high performance of the 5-HMF in the water, but also promote the green production of biomass and sustainable development in the future.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":" ","pages":""},"PeriodicalIF":1.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46154589","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

A fitting program for structural determination of molecular clusters from rotational spectroscopy 用旋转光谱法测定分子团簇结构的拟合程序

IF 1 4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-06-01 DOI: 10.1063/1674-0068/cjcp2304042

Xinlei Chen, Guanjun Wang, Weixing Li

{"title":"A fitting program for structural determination of molecular clusters from rotational spectroscopy","authors":"Xinlei Chen, Guanjun Wang, Weixing Li","doi":"10.1063/1674-0068/cjcp2304042","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2304042","url":null,"abstract":"The characterization of the structures of molecular clusters, which serve as building blocks for bulk substances, provides crucial insight into the interactions between constituent units. Chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy, combined with state-of-the-art quantum chemical calculations, is a powerful tool for characterizing the structures of molecular clusters, as the rotational spectra are directly related to the mass distribution of a molecule or cluster. However, determining the structures of large or complex clusters from experimental rotational spectra remains challenging due to their structural flexibility. Ab initio and density functional theory calculations for searching their stable structures could be significantly time-consuming and method-dependent. To address these challenges, we have developed an approach that relies on the experimental rotational constants to search for potential molecular structures without quantum chemical optimization. Our approach involves creating an initial set of conformers through either a semi-empirical sampling program or the quasi-Monte Carlo method. After-ward, the trust region reflective algorithm is utilized for structure fitting. This procedure enables us to quickly generate potential conformers and gain access to precise structural information. We apply our fitting program to water hexamer and benzaldehyde-water clusters, and the resulting topological structures align extremely well with the experimental results.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":" ","pages":""},"PeriodicalIF":1.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49271842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1

Photodissociation dynamics of H2S+ near 325 nm H2S+在325 nm附近的光解动力学

IF 1 4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-06-01 DOI: 10.1063/1674-0068/cjcp2304041

Z. Luan, Yanlin Fu, Yuxin Tan, Yaling Wang, An-wen Liu, Tao Wang, Xiaoguo Zhou, Bina Fu, Dong H. Zhang, Daofu Yuan, Xingan Wang, Xueming Yang

引用次数: 0