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S doping induces to promoted spatial separation of charge carriers on carbon nitride for efficiently photocatalytic degradation of atrazine

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Chinese Journal of Structural Chemistry 2023年第12期42卷 52-59页

作者： Qiang Zhang Weiran Gong Huinan Che Bin Liu Yanhui Ao Key Laboratory of Integrated Regulation and Resource Development on Shallow Lakes Ministry of EducationCollege of EnvironmentHohai UniversityNo.1Xikang RoadNanjing210098China Department of Materials Science and Engineering City University of Hong KongHong Kong SAR999077China

Atrazine(ATZ),as one of the most extensively employed organochlorine-based herbicides,exhibits persistence and environmental toxicity.Photocatalytic technology based on polymer carbon nitride is regarded as a sus-tainable and promising approach for the degradation of emerging organic pollutants.Regrettably,the inherent shortcomings of pure carbon nitride greatly limit its practical application.Herein,S-doped carbon nitride was elaborately constructed for efficient degradation of ATZ.The removal efficiency of ATZ by the optimal sample(0.052 min^(-1))is 3.25 times as that of pure carbon nitride(0.016 min^(-1)).Experiments and DFT calculations show that S doping optimizes electronic structure of carbon nitride,which significantly enhances the spatial separation and transfer efficiency of photogenerated electrons and holes.Moreover,the reactive sites and degradation paths of ATZ were predicted by fukui function and LC-MS determination.Our work provides an effective approach for the design of efficient photocatalysts to achieve efficient environmental remediation.

关键词： Photocatalysis Carbon nitride Atrazine fukui function

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Understanding Chemical Reactivity in Extended Systems：Exploring Models of Chemical Softness in Carbon Nanotubes

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物理化学学报 2018年第6期34卷 631-638页

作者： CáRDENAS Carlos MUNOZ Macarena CONTRERAS Julia AYERS Paul W. GóMEZ Tatiana FUENTEALBA Patricio Departamento de Flsica Facultad de Ciencias Universidad de Chile Casilla 653 Santiago Chile Centro para el Desarrollo de la Nanociencias y Nanotecnologia CEDENNA Avenida Ecuador 3493 Santiago Chile Nucleo de Matematicas Fisica y Estad

Chemical reactivity towards electron transfer is captured by the fukui function.However,this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states.In such a case,the first-order chemical response is not independent of the perturbation and the correct response has to be computed using the mathematical formalism of perturbation theory for degenerate states.Spatialpseudo-degeneracy is ubiquitous in nanostructures with high symmetry and totally extended systems.Given the size of these systems,using degenerate-state perturbation theory is impractical because it requires the calculation of many excited states.Here we present an alternative to compute the chemical response of extended systems using models of local softness in terms of the local density of states.The local softness is approximately equal to the density of states at the Fermi level.However,such approximation leaves out the contribution of inner states.In order to include and weight the contribution of the states around the Fermi level,a model inspired by the long-range behavior of the local softness is presented.Single wall capped carbon nanotubes(SWCCNT) illustrate the limitation of the frontier orbital theory in extended systems.Thus,we have used a C360 SWCCNT to test the proposed model and how it compares with available models based on the local density of states.Interestingly,a simple Hü ckel approximation captures the main features of chemical response of these systems.Our results suggest that density-of-states models of the softness along simple tight binding Hamiltonians could be used to explore the chemical reactivity of more complex system,such a surfaces and nanoparticles.

关键词： Local softness fukui function Reactivity Carbon nanotubes Density of states

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Application of the HSAB principle for the quantitative analysis of nucleophilicity/basicity of organic compounds with lone-pair electrons

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Journal of Chinese Pharmaceutical Sciences 2011年第2期20卷 125-132页

作者： Zheng Zheng Zhen-Ming Liu State Key Laboratory of Natural and Biomimetic Drugs Department of Medicinal Chemistry School of PharmaceuticalSciences Peking University Health Science Center Beijing 100191 China

Based on the density functional theory, we described here a method to investigate the quantitative relationship between nucleophilicity/basicity and HSABtheorybased properties of compounds with lonepair electrons. Descriptors including global softness, fukui function, local softness and local mulliken charge were calculated at SVWN/DN* level of DFT with PC Spartan Pro. Nucleophilicity and basicity of 28 selected compounds were classified based on intensity. BP algorithm of artificial neural network (ANN) was employed to study the relationship between the descriptors and nucleophilicity/basicity. Crossvalidation was carried out to avoid the overfitting in training of ANN. A BP network was trained to quantify the relationship between HSABtheorybased properties and nucleophilicity/basicity of compounds with lonepair electrons. The results show that the prediction based on the network matches with the experimental results well. The local softness and fukui function have a better relationship with nucleophilicity and local mulliken charge than with the basicity. The trained BP network could be utilized for predicting the nucleophilicity/basicity of compounds or functional groups with lonepair electrons. © 2011 Journal of Chinese Pharmaceutical Sciences.

关键词： Artificial neural networks Crossvalidation Density functional theory fukui function HSAB theory Lonepair electrons Nucleophilicity/basicity

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调控纳米碳材料催化剂催化性能的理论研究

调控纳米碳材料催化剂催化性能的理论研究

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中国化学会第29届学术年会

作者：李波苏党生沈阳材料科学国家(联合)实验室中国科学院金属研究所

纳米结构碳材料例如石墨烯,碳纳米管,纳米金刚石等作为一类新型的催化剂材料已经应用在各种不同的化学反应中,并且展现出了可以替代传统金属催化剂材料的前景[1]。通过理论化学计算研究了纳米碳材料上氧、氮、硼等杂原子在调控催化剂性... 详细信息

纳米结构碳材料例如石墨烯,碳纳米管,纳米金刚石等作为一类新型的催化剂材料已经应用在各种不同的化学反应中,并且展现出了可以替代传统金属催化剂材料的前景[1]。通过理论化学计算研究了纳米碳材料上氧、氮、硼等杂原子在调控催化剂性质中的重要作用。利用局域fukui函数计算,考察在碳材料上各种氧官能团的得失电子能力即Lewis酸碱性[2]。通过几种不同的活性指标给出了氧官能团亲核能力的强弱次序。说明了在不同缺陷位,氧官能团活性的变化情况。通过计算给出了纳米碳材料催化剂在氧化脱氢反应中的活性位,反应路径以及催化剂重生等几个问题的详细描述,提出了进一步优化催化性能的方法,并且首次指出碳原子可能参与到反应中[3,4]。通过在纳米碳材料催化剂上进行的乙炔卤化和烯烃吸附的研究表明[5,6],在纳米碳材料中引入氮原子可以有效的调节催化剂的酸碱性。

关键词：杂化 fukui function Lewis酸碱性氧官能团氧化脱氢反应

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