Chinese Journal of Chemical Physics最新文献_第3页

Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation 三种典型抗生素与氧化石墨烯/壳聚糖复合材料的界面机制:实验和理论研究

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-04-01 DOI: 10.1063/1674-0068/cjcp2106111

yingzhong huo, Ruoxuan Guo, Kexin Lin, Yuejie Ai

{"title":"Insights into interface mechanism of three typical antibiotics onto the graphene oxide/chitosan composite: Experimental and theoretical investigation","authors":"yingzhong huo, Ruoxuan Guo, Kexin Lin, Yuejie Ai","doi":"10.1063/1674-0068/cjcp2106111","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2106111","url":null,"abstract":"The general application of antibiotics has brought a series of negative impacts on human health and the environment, which has aroused widespread public attention to their removal from aqueous systems. In this study, a chitosan (CS)-linked graphene oxide (GO) composite (GO-CS) was synthesized by a modified hummers/solvothermal method. It was separated from the mixed aqueous phase by low-speed centrifugation, thereby endowing the GO with high separation efficiency in water. The adsorption of tetracycline (TC), norfloxacin (NOR), and sulfadiazine (SDZ) by GO-CS were then studied by experimental techniques and theoretical calculations. In batch experiments at 298 K and optimal pH, the adsorption capacities of TC, NOR, and SDZ were 597.77, 388.99, and 136.37 mg/g, respectively, which were far better than those of pristine graphene oxide. The spectra results illustrated that the adsorption process was mainly contributed by the interactions between antibiotics and functional groups (carboxyl, hydroxyl, and amino groups) of GO-CS. Furthermore, density functional theory calculations showed that electrostatic interaction and hydrogen bonds were of vital importance for the uptake of the antibiotics; the former was extremely important for TC adsorption. This research provides theoretical references for the removal of antibiotics by graphene-based composite materials, thus offering their promising application in environmental remediation.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"278 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136186793","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

Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC 有机光伏异质结FTAZ/IDCIC的理论研究

IF 1 4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-04-01 DOI: 10.1063/1674-0068/cjcp2109160

Bingwang Yang, Cairong Zhang, Yu Wang, Mei-ling Zhang, Zi-Jiang Liu, Youzhi Wu, Hongshan Chen

{"title":"Theoretical study on organic photovoltaic heterojunction FTAZ/IDCIC","authors":"Bingwang Yang, Cairong Zhang, Yu Wang, Mei-ling Zhang, Zi-Jiang Liu, Youzhi Wu, Hongshan Chen","doi":"10.1063/1674-0068/cjcp2109160","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2109160","url":null,"abstract":"Understanding organic photovoltaic (OPV) work principles and the materials’ optoelectronic properties is fundamental for developing novel heterojunction materials with the aim of improving power conversion efficiency (PCE) of organic solar cells. Here, in order to understand the PCE performance (>13%) of OPV device composed of the non-fullerene acceptor fusing naphtho[1,2-b:5,6-b′]dithiophene with two thieno[3,2-b]thiophene (IDCIC) and the polymer donor fluorobenzotriazole (FTAZ), with the aid of extensive quantum chemistry calculations, we investigated the geometries, molecular orbitals, excitations, electrostatic potentials, transferred charges and charge transfer distances of FTAZ, IDCIC and their complexes with face-on configurations, which was constructed as heterojunction interface model. The results indicate that, the prominent OPV performance of FTAZ:IDCIC heterojunction is caused by co-planarity between the donor and acceptor fragments in IDCIC, the the charge transfer (CT) and hybrid excitations of FTAZ and IDCIC, the complementary optical absorptions in visible region, and the large electrostatic potential difference between FTAZ and IDCIC. The electronic structures and excitations of FTAZ/IDCIC complexes suggest that exciton dissociation can fulfill through the decay of local excitation exciton in acceptor by means of hole transfer, which is quite different from the OPVs based on fullerenes acceptor. The rates of exciton dissociation, charge recombination and CT processes, which were evaluated by Marcus theory, support the efficient exciton dissociation that is also responsible for good photovoltaic performance.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":1.0,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44625066","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

Chinese Abstracts 中文摘要

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-04-01 DOI: 10.1063/1674-0068/36/02/cabs

引用次数: 0

Atomistic mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by Pd Pd催化NO转化为NH3、N2O和N2的原子机制

IF 1 4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-02-01 DOI: 10.1063/1674-0068/cjcp2109153

Peiping Yu, Yu Wu, Hao Yang, Miao Xie, W. Goddard, Tao Cheng

{"title":"Atomistic mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by Pd","authors":"Peiping Yu, Yu Wu, Hao Yang, Miao Xie, W. Goddard, Tao Cheng","doi":"10.1063/1674-0068/cjcp2109153","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2109153","url":null,"abstract":"The industrial pollutant NO is a potential threat to the environment and to human health. Thus, selective catalytic reduction of NO into harmless N2, NH3, and/or N2O gas is of great interest. Among many catalysts, metal Pd has been demonstrated to be most efficient for selectivity of reducing NO to N2. However, the reduction mechanism of NO on Pd, especially the route of N−N bond formation, remains unclear, impeding the development of new, improved catalysts. We report here the elementary reaction steps in the reaction pathway of reducing NO to NH3, N2O, and N2, based on density functional theory (DFT)-based quantum mechanics calculations. We show that the formation of N2O proceeds through an Eley-Rideal (E−R) reaction pathway that couples one adsorbed NO* with one non−adsorbed NO from the solvent or gas phase. This reaction requires high NO* surface coverage, leading first to the formation of the trans-(NO)2* intermediate with a low N−N coupling barrier (0.58 eV). Notably, trans-(NO)2* will continue to react with NO in the solvent to form N2O, that has not been reported. With the consumption of NO and the formation of N2O* in the solvent, the Langmuir-Hinshelwood (L-H) mechanism will dominate at this time, and N2O* will be reduced by hydrogenation at a low chemical barrier (0.42 eV) to form N2. In contrast, NH3 is completely formed by the L-H reaction, which has a higher chemical barrier (0.87 eV). Our predicted E-R reaction has not previously been reported, but it explains some existing experimental observations. In addition, we examine how catalyst activity might be improved by doping a single metal atom (M) at the NO* adsorption site to form M/Pd and show its influence on the barrier for forming the N−N bond to provide control over the product distribution.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":" ","pages":""},"PeriodicalIF":1.0,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45027573","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 : 2023-02-01 DOI: 10.1063/1674-0068/36/01/cabs

引用次数: 0

Molecular Potential Energy Computation via Graph Edge Aggregate Attention Neural Network 基于图边聚集注意神经网络的分子势能计算

IF 1 4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-01-01 DOI: 10.1063/1674-0068/cjcp2209136

引用次数: 0

Adaptability of Electron-Localization Strategy for Achieving Planar Tetracoordination: Nitrogen versus Carbon 实现平面四配位的电子局部化策略的适应性:氮与碳

IF 1 4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-01-01 DOI: 10.1063/1674-0068/cjcp2211163

引用次数: 0

Ultrafast Proton Coupled Electron Transfer between Tryptophan and Tyrosine in Peptides Trp-Pron-Tyr 色氨酸-酪氨酸-酪氨酸肽中色氨酸和酪氨酸之间的超快质子耦合电子转移

IF 1 4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-01-01 DOI: 10.1063/1674-0068/cjcp2212181

引用次数: 0

Imaging Ultraviolet Light-Induced Oxygen Vacancy Diffusion on TiO2(110) Surface TiO2(110)表面紫外光诱导氧空位扩散的成像研究

IF 1 4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-01-01 DOI: 10.1063/1674-0068/cjcp2302012

引用次数: 0

Neural Network Method for Constructing Intermolecular Potential Energy Surfaces of van der Waals Complexes 构建范德华配合物分子间势能面的神经网络方法

4区化学

Chinese Journal of Chemical Physics Pub Date : 2023-01-01 DOI: 10.1063/1674-0068/cjcp2304040

引用次数: 0