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甲烷在ZnO表面反应制合成气的微观机理研究

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原子与分子物理学报 2025年第6期42卷 1-9页

作者：黄琼谊楼波丁佳欣王水安华南理工大学电力学院广州510640

利用密度泛函(DFT)和过渡态理论对甲烷分子在ZnO表面的微观反应过程进行第一性原理研究,通过建立ZnO表面的吸附模型,计算了吸附能、过渡态参数和态密度,探讨了甲烷分子在氧化锌晶体表面H解离以及H_(2)和CO的生成过程,结果表明:CH_(4)在Z... 详细信息

利用密度泛函(DFT)和过渡态理论对甲烷分子在ZnO表面的微观反应过程进行第一性原理研究,通过建立ZnO表面的吸附模型,计算了吸附能、过渡态参数和态密度,探讨了甲烷分子在氧化锌晶体表面H解离以及H_(2)和CO的生成过程,结果表明:CH_(4)在ZnO(010)表面的最佳吸附位点为Zn位,吸附能为-4.65 kcal/mol,甲烷在氧化锌ZnO(010)面四次解离H(反应动力学上最有利路径)所需克服的能垒分别为38.6 kcal/mol、90.8 kcal/mol、53.2 kcal/mol和35.8 kcal/mol,其中甲烷第二次解离H_(2)过程能垒最高,是反应过程的决速步,降低该基元反应的活化能是关键,而-OH的形成抑制了-CH_(3)的解离.氧空位的形成增加活性位点的数量与提高位点的活性.甲烷与氧化锌表面的反应有两次H_(2)生成反应,第一次生成H_(2)的反应难度较大.

关键词：化学链重整甲烷反应机理密度泛函理论过渡态

Insights into electrolyte effects on photoactivities of dye-sensitized photoelectrochemical cells for water splitting

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Journal of Energy Chemistry 2017年第3期26卷 476-480页

作者： xin ding Linlin Zhang Yan Gao State Key Laboratory of Fine Chemicals Institute of Artificial PhotosynthesisDUT-KTH Joint Education and Research Centre on Molecular DevicesDalian University of Technology (DUT) School of Chemistry and Chemical Engineering Qingdao University

Dye-sensitized photoelectrochemical cell（DS-PEC） is an especially attractive method to generate hydrogen via visible light driven water splitting. Electrolyte, an essential component of DS-PEC, plays a great role in determining the photoactivities of devices for water splitting. When using phosphate buffer（pH = 6.4）as electrolyte, the DS-PEC displayed much higher photoactivity than using 0.1 M Na;SO;（pH = 6.4） as electrolyte. The insight is phosphate anion gathers together to form a negative electrostatic field on TiO;surface, which increases the resistance in the TiO;/catalyst and electrolyte interface and validly reduces the charge recombination from TiO;to the oxidized catalyst.

关键词： Water splitting Molecular device Photoanode Electrolyte DS-PEC

Influences of the adsorption state of catalyst on the performance of DS-PEC for visible light driven water splitting

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Journal of Energy Chemistry 2017年第1期26卷 163-167页

作者： Linlin Zhang Yan Gao xin ding State Key Laboratory of Fine Chemicals Institute of Artificial Photosynthesis DUT-KTH Joint Education and Research Center on Molecular Devices Dalian University of Technology (DUT) School of Chemistry and Chemical Engineering Qingdao University Collaborative Innovation Center for Marine Biomass Fiber Materials and Textiles of Shandong Province

Adsorption state of catalyst on photoanode is an important factor on influencing the performance of dye-sensitized photoelectrochemical cells (DS-PECs) for water splitting. Photoanode TiO2(1 + 2) was assembled with Ru(bpy)(3) phosphoric acid derivative (complex 1) as photosensitizer and complex 2 as water oxidation catalyst to compare with photoanode TiO2(1 + 3). The photocurrent density of photoanode TiO2(1 + 3) with catalyst 3 synthesized with only one end fixing on the surface of TiO2 is about four-fold of the photoanode assembled with catalyst 2 fixing with two claws on the surface of TiO2. The phenomenon should be caused by the littery arrangement and shorter distance of catalyst 2 from the active center of catalyst to TiO2 on the surface of semiconductor which led to lowly efficient electron transfer. (C) 2016 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. and Science Press. All rights reserved

关键词： Water oxidation Photoelectrochemical Photoanode DS-PEC

Synthesis, Structure and Luminescence Property of a New Two-dimensional Znic(Ⅱ) Coordination Polymer

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Chinese Journal of Structural Chemistry 2020年第7期39卷 1295-1300页

作者： XUE Li-Ping ding Ke-xin College of Food and Drug Luoyang Normal UniversityLuoyang 471934China College of Chemistry and Chemical Engineering Luoyang Normal UniversityLuoyang 471934China

Based on 5-dimethylamino-isophthalic acid(H2dia)and 1,2-bis(4-pyridyl)ethylene(bpe)mixed linkers,a new d10-configuration Zn(Ⅱ)coordination polymer material,[Zn(dia)(bpe)(H2O)]n(1),was *** the asymmetric unit,there are one Zn2+ion,two dia2-anions,one neutral bpe linker and one free H2O *** the complex,adjacent Zn2+ions are alternately bridged by the dia2-dianions to generate chains which are further connected by flexible bpe ligands to form a two-dimensional(2 D)layer *** topology,the structure of 1 represents a non-interpenetrating 4-connected sql ***,infrared spectroscopy,elemental analyses,thermogravimetric analysis,powder X-ray diffraction,solid UV-Vis absorption spectra and photoluminescent property of 1 are also investigated.

关键词： Zn coordination polymer crystal structure 5-dimethylamino-isophthalic acid 1,2-bis(4-pyridyl)ethylene UV-Vis absorption spectra luminescence property

Ore-Forming Mechanism of the Asikaerte Granitic Pegmagtite Beryllium Deposit in xinjiang, China

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Acta Geologica Sinica(English Edition) 2016年第3期90卷 1053-1054页

作者： ding xin LI Jiankang School of Earth Sciences and Resources China University of Geosciences MLR Key Laboratory of Metallogeny and Mineral Assessment Institute of Mineral Resources Chinese Academy of Geological Sciences

Objective Granitic pegmatite has great significance for studying magmatic-hydrothermal evolution, which is the main formation mechanism of rare metal deposits. Conventionally, granitic pegmatite rare metal deposits are regarded as crystallization from H20-saturated granite magma that formed in the late fractional crystallization of granitic magma. However, some scholars recently believed that the liquid immiscibility of granitic magma promoted the formation of pegmatite deposits. The Asikaerte beryllium deposit in xinjiang, China, bearing metallogenic belts from lower granite belt to upper pegmatite belt, could benefit us to understand the formation of pegmatite through analyzing fluid and melt inclusions data.

关键词： Ore-Forming Mechanism of the Asikaerte Granitic Pegmagtite Beryllium Deposit in xinjiang China

Effects of encoding and retrieval on the mechanism of item+context binding

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Chinese Science Bulletin 2011年第17期56卷 1787-1798页

作者： XIAO xin ding JinHong GUO ChunYan Beijing Key Laboratory of Learning and Cognition and Department of Psychology Capital Normal University Beijing 100089 China

To investigate the neural mechanism of semantic representation and color context binding,we used electroencephalograph time frequency and coherence analyses to reveal local and long-range functional coupling in the encoding and retrieval phases of episodic *** undergraduates participated in the experiment and middle-frequency double-character Chinese words were used as stimuli in two types of study-test tasks (context recall and context recognition tests).Significant differences between item+context and item in the encoding phase were observed at the electrodes in the frontal region at 600-800 ms by time frequency *** differences were observed at 800 ms by independent component analysis:the frontal component and the coherent component of the triangle phase locking structure among the prefrontal,right parietal and left parietal-occipital *** the retrieval phase,differences between item+context and item were found on the electrodes at the central parietal and parietal-occipital regions at 400 ms by time frequency analysis,on the parietal-occipital component at 800 ms by independent component analysis and on the coherence component of the anterior right hemisphere and parietal-occipital regions at 1400 *** conclusion,the different effects of encoding and retrieval processing on 'binding' are reflected by the differing extents that brain regions engaged in cognitive *** the retrieval phase in particular,activities of the parietal-occipital region were specifically associated with 'binding',and coherence between frontal and temporal-parietal regions is a common brain activity in episodic memory.

关键词：神经机制约束力编码时间频率分析提取独立成分分析组成部分色彩范围

Selective synthesis of nitrate from air using a plasma-driven gas-liquid relay reaction system

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Journal of Energy Chemistry 2023年第10期85卷 439-446,I0012页

作者： Sibo Chen Kai Mei Yaru Luo Liang-xin ding Haihui Wang Key Laboratory of Enhanced Heat Transfer and Energy Conservation The Ministry of EducationSchool of Chemistry and Chemical EngineeringSouth China University of TechnologyGuangzhou 510640GuangdongChina Department of Chemical Engineering Tsinghua UniversityBeijing 100084China Sports College Guangzhou UniversityGuangzhou 510006GuangdongChina

The direct oxidation of nitrogen is a potential pathway to achieving the zero-carbon-emission synthesis of nitric acid or nitrate, because it does not involve ammonia synthesis and additional ammonia oxidation processes. However, the slow kinetics of nitrogen oxidation and the difficult selective control of oxidation products hinder the development of this process. In this study, a plasma-driven gas-liquid relay reaction system was developed to overcome these limitations. A typical feature of this reaction system is that it can efficiently generate NO_x under plasma exposure;moreover, the specific anions in the absorption solution can be oxidized to strong oxidants capable of relay oxidation of low-valence nitrogen oxides. This feature allows for the deep oxidation of nitrogen, thus enabling the oxidation products of nitrogen to exist in high-valence states in the absorption solution. For experimental verification, we achieved the 100% selective synthesis of nitrate under plasma exposure, with air as the supply gas and a sodium sulfate solution as the absorption solution.

关键词： Nitrogen oxidation Nitrate synthesis Plasma Relay reaction High selectivity

Effects of long-term amendment of organic manure and nitrogen fertilizer on nitrous oxide emission in a sandy loam soil

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Journal of Environmental Sciences 2007年第2期19卷 185-193页

作者： ding Wei-xin MENG Lei CAI Zu-cong HAN Feng-xiang State Key Laboratory of Soil and Sustainable Agriculture Institute of Soil Science Chinese Academy of Sciences Nanjing 210008 China College of Agriculture South China University of Tropical Agriculture Danzhou 571737 China Department of Plant and Soil Sciences Mississippi State University StarkviUe MS 39759 USA

To understand the effects of long-term amendment of organic manure and N fertilizer on N2O emission in the North China Plain, a laboratory incubation at different temperatures and soil moistures were carried out using soils treated with organic manure （OM）, half organic manure plus half fertilizer N （HOM）, fertilizer NPK （NPK）, fertilizer NP （NP）, fertilizer NK （NK）, fertilizer PK （NK） and control （CK） since 1989. Cumulative N2O emission in OM soil during the 17 d incubation period was slightly higher than in NPK soil under optimum nitrification conditions （25℃ and 60% water-filled pore space, WFPS）, but more than twice under the optimum denitrification conditions （35℃ and 90% WFPS）. N2O produced by denitrification was 2.1-2.3 times greater than that by nitrification in OM and HOM soils, but only 1.5 times greater in NPK and NP soils. These results implied that the long-term amendment of organic manure could significantly increase the N2O emission via denitrification in OM soil as compared to NPK soil. This is quite different from field measurement between OM soil and NPK soil. Substantial inhibition of the formation of anaerobic environment for denitrification in field might result in no marked difference in N2O emission between OM and NPK soils. This is due in part to more rapid oxygen diffusion in coarse textured soils than consumption by aerobic microbes until WFPS was 75% and to low easily decomposed organic C of organic manure. This finding suggested that addition of organic manure in the tested sandy loam might be a good management option since it seldom caused a burst of N2O emission but sequestered atmospheric C and maintained efficiently applied N in soil.

关键词： denitrification N fertilizer nitrification N2O emission organic manure

An all-silicon design of a high-efficiency broadband transmissive terahertz polarization convertor

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Frontiers of Optoelectronics 2023年第4期16卷 91-99页

作者： Xiaohua xing Die Zou xin ding Jianquan Yao Liang Wu College of Precision Instrument and Optoelectronics Engineering Key Laboratory of Optoelectronics Information and Technology(Ministry of Education)Tianjin UniversityTianjin 300072China

Polarization,a fundamental behavior of electromagnetic waves,holds immense potential across diverse domains such as environmental monitoring,biomedicine,and ocean ***,achieving efcient modulation of terahertz waves with wide operational bandwidth poses signifcant ***,we introduce an all-silicon polarization converter designed specifcally to operate in the terahertz range of the electromagnetic *** results demonstrate that the average conversion efciency of cross-linear waves exceeds 80%across a wide frequency range spanning from 1.00 to 2.32 THz,with the highest conversion efciency peaking at an impressive 99.97%.Additionally,our proposed structure facilitates linear-to-circular polarization conversion with an ellipticity of 1 at 0.85 ***,by rotating the crossshaped microstructure,active control over arbitrary polarization states can be *** summarize,the proposed structure ofers remarkable fexibility and ease of integration,providing a reliable and practical solution for achieving broadband and efcient polarization conversion of terahertz waves.

关键词： Broadband High efficiency Polarization conversion All-silicon