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Density Functional Theory Calculations for the Evaluation of FePS3 as a Promising Anode for Mg Ion Batteries

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Transactions of Tianjin University 2020年第4期26卷 248-255页

作者： Yu Cao Fusheng Pan Huili Wang zhanxu yang Jie Sun Key Laboratory for Green Chemical Technology of Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China College of Chemistry Chemical Engineering and Environment EngineeringLiaoning Shihua UniversityFushun 113001China

FePS3,a classical 2D layered material with transition metal phosphorous trichalcogenides,was investigated as an anode material for Mg ion *** used density functional theory to calculate the Mg storage properties of FePS3,such as Mg adsorption energy,theoretical specific capacity,average voltage,diffusion energy barriers,volume change,and electronic *** theoretical specific capacity of the FePS3 monolayer is 585.6 mA h/g with a relatively low average voltage of 0.483 V(***/Mg^2+),which is favorable to a high energy *** slight change in volume and good electronic conductivity of bulk FePS 3 are beneficial to electrode stability during cycling.

关键词： Mg ion battery FePS 3 Density functional theory Anode material

Hierarchical SAPO-11 Molecular Sieve for n-Alkane Hydroisomerization Synthesized by Directing Agent Method

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China Petroleum Processing & Petrochemical Technology 2020年第4期22卷 85-92页

作者： Meng Yuan Wang Haiyan Sun Na yang zhanxu Wang Yujia School of Petrochemical Engineering Liaoning Shihua UniversityFushun113001

Silicoaluminophosphates SAPO-11 molecular sieves with small particle size and hierarchical pores were synthesized using the directing agent *** effect of crystallization time on the particle structure,morphology,pore structure properties,and acid properties of SAPO-11 molecular sieves were *** the SAPO-11 molecular sieves synthesized with the conventional method,the results of XRD,SEM,BET and NH3-TPD analyses showed that the SAPO-11 molecular sieves synthesized by the directing agent method in a shorter crystallization time exhibited fine and uniform *** increasing the crystallization time,the particle size of SAPO-11 molecular sieve was significantly reduced,and the mesoporous structure(intercrystalline pores)was ***,the external specific surface area and the total specific surface area reached 81.7 m^2/g and 192.0 m^2/g,respectively,which effectively reduced the pore mass transfer resistance and significantly increased the number of acid *** results of n-dodecane hydroisomerization revealed that the Pt/SAPO-11 prepared with the novel method exhibited higher catalytic activity and better hydroisomerization selectivity than that synthesized by the conventional hydrothermal ***,the small particle molecular sieve showed a promising industrial application prospect to be used as catalyst support.

关键词： directing agent method small particle SAPO-11 mesoporous structure hydroisomerization

A one-for-all strategy of polyimide coating layer for resolving the comprehensive issues of phosphorus anode

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Journal of Energy Chemistry 2022年第7期31卷 276-282,I0008页

作者： Muyao Han Shaojie Zhang Yu Cao Chengyu Han Xu Li Yiming Zhang zhanxu yang Jie Sun Key Laboratory for Green Chemical Technology of Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityTianjin UniversityTianjin 300350China School of Petrochemical Engineering Liaoning Petrochemical UniversityFushun 113001LiaoningChina

Phosphorus is a promising anode with high capacity (2596 mAh g^(-1)and 6075~6924 mAh cm^(-3)),low lithium-ion diffusion barrier (0.08 e V),and appropriate lithiation potential (~0.7 V vs Li+/Li).However,it faces the problems of huge volume expansion (~300%),low electronic conductivity (10^(-14)~10^(2)S cm^(-1)),soluble intermediates (lithium polyphosphides,Li_(x)Ps),degradation in air,and low thermal *** this work,phosphorus/carbon nanotube composites were coated with a polyimide layer,which plays the roles of a buffer layer to relieve the volume expansion of phosphorus,an obstruct layer to confine LixPs,an inert layer to prevent the degradation of phosphorus in air,a heat resistant layer to improve the thermal stability of the *** resulting composites (P/CNT@PI) display high capacity retention of798.1 m Ah g^(-1)after 150 cycles at 1 A g^(-1),achieving 17 times as much as the control sample (P/CNT).

关键词： Phosphorus anode Polyimide Lithium-ion batteries Surface coating

Synthesis of MOR/SAPO-11 Composite Molecular Sieve via Seed Crystallization for n-Alkane Hydroisomerization

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China Petroleum Processing & Petrochemical Technology 2019年第2期21卷 58-66页

作者： Sun Na Wang Haiyan Ma Yuxiang yang zhanxu Kang Lei College of Chemical Engineering China University of Petroleum Qingdao 266580 School of Chemistry and Materials Science Liaoning Shihua University Fushun 113001

n-Alkane isomerization is a critical reaction that can affect parameters in oil refining, such as the gasoline octane number and diesel oil solidifying point. In this study, a catalyst support, mordenite (MOR)/silicoaluminophosphate (SAPO)-11 composite zeolite with core/shell structure, was synthesized by hydrothermal method with MOR acting as the seed for crystallization. The crystal structure, elemental composition, surface area, pore volume, and acidity of the catalyst was thoroughly characterized. In addition, the catalytic performance of the as-obtained Pt/MOR/SAPO-11 in the hydroisomerization of n-dodecane was tested. The results indicated that the properties and catalytic performance of the composite molecular sieve were quite different from those of the pure zeolites and physical mixture of MOR and SAPO-11 (MOR+SAPO-11). Compared with the physical mixture, MOR and SAPO-11 were more tightly bound in MOR/SAPO-11 because of chemical bonding. Moreover, the acidity and pore structure were favorable to the catalytic hydroisomerization of n-dodecane. Pt/MOR/SAPO-11 exhibited higher isomerization activity than the Pt-loaded pristine MOR and MOR+SAPO-11. Thus, the core-shell composite molecular sieve has promising industrial applications as the catalyst support.

关键词： composite zeolite core-shell structure MOR SAPO-11 hydroisomerization

Effect of the Morphology of ZnO Support on the Desulfurization and Regeneration Performance of Ni/ZnO Catalyst

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China Petroleum Processing & Petrochemical Technology 2019年第2期21卷 35-43页

作者： Kang Lei Wang Haiyan Han Bing Li Shuanglin Sun Na yang zhanxu College of Chemical Engineering China University of Petroleum Qingdao2665555 College of Chemistry Chemical Engineering and Environmental Engineering Liaoning Shihua University Fushun 113001

The Ni/ZnO desulfurization catalyst has been highly valued for its high desulfurization rate and low octane value loss. However, during the process of desulfurization, ZnO is prone to deactivation and the active component Ni is susceptible to agglomeration, which can affect the performance of the catalyst. In order to solve these problems, the modification of ZnO support has been extensively studied. The granular, short rod-shaped and nanowire-structured ZnO were synthesized by controlling the concentration of NaOH, and the desulfurization catalyst was prepared with ZnO serving as the support after loading of metallic Ni. The catalyst was characterized by X-ray diffraction, N2 adsorption-desorption, SEM, TEM and other analytical methods. The desulfurization performance of the catalyst was investigated with n-heptane - thiophene used as model compounds. Test results showed that the morphology and size of ZnO support has great influence on the desulfurization performance of the catalyst. Desulfurization catalyst prepared with nanowire-structured ZnO support has the best desulfurization performance, with its desulfurization rate reaching 98.2%. The result was achieved mainly due to the nanowire structure of ZnO support which could effectively restrain the agglomeration of metallic Ni on the surface and reduce the particle size of the active component of metallic Ni so as to improve its dispersion on the surface of the support. In addition, the nanowire structure can reduce the diffusion resistance of thiophene in the reaction process and provide a channel conducive to sulfur transfer and diffusion, which makes it perform well in the desulphurization reaction process and regeneration process.

关键词： ZnO morphology nanowires desulphurization regeneration

Bi2WO6/WO3/C异质结型复合光催化剂的制备及其性能

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硅酸盐学报 2017年第1期45卷 90-95页

作者：刘成杨占旭辽宁石油化工大学化学化工与环境学部辽宁抚顺113001

H_2WO_4经乙二胺插层和高温碳化后,水热条件下与Bi_2WO_6复合,制备了Bi_2WO_6/WO_3/C异质结光催化剂。采用X射线粉末衍射仪、紫外-可见漫反射光谱、扫描电子显微镜对样品进行表征。以罗丹明B为目标降解物,考察了光催化剂的催化性能。结... 详细信息

H_2WO_4经乙二胺插层和高温碳化后,水热条件下与Bi_2WO_6复合,制备了Bi_2WO_6/WO_3/C异质结光催化剂。采用X射线粉末衍射仪、紫外-可见漫反射光谱、扫描电子显微镜对样品进行表征。以罗丹明B为目标降解物,考察了光催化剂的催化性能。结果表明:Bi_2WO_6/WO_3/C异质结光催化剂性能明显优于纯Bi_2WO_6和WO_3/C。异质结的存在,抑制了光生电子与空穴的复合;此外,光催化剂低的导带电势,也有利于光催化活性的提高。

关键词：钨酸铋异质结罗丹明B 光催化

聚丙烯腈/聚酯无纺布微孔复合锂电隔膜的制备及性能

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化工进展 2022年第5期41卷 2615-2622页

作者：段曼华程丹肖伟杨占旭辽宁石油化工大学石油化工学院辽宁抚顺113001

为了改善锂电隔膜的耐热性、电解液亲和性和机械性能,本文以聚丙烯腈为主要材料,采用相转化法制备了聚酯无纺布支撑的聚丙烯腈微孔复合锂电隔膜,对隔膜的理化性能(孔道结构、机械性能、电解液性能和耐热性)和电池性能(循环性能、倍率性... 详细信息

为了改善锂电隔膜的耐热性、电解液亲和性和机械性能,本文以聚丙烯腈为主要材料,采用相转化法制备了聚酯无纺布支撑的聚丙烯腈微孔复合锂电隔膜,对隔膜的理化性能(孔道结构、机械性能、电解液性能和耐热性)和电池性能(循环性能、倍率性能)进行系统研究。结果表明,复合隔膜具有均匀的微孔结构,平均孔径约为425nm,孔隙率为74%,拉伸强度为30MPa;电解液亲和性良好,吸液率为385%,接触角接近0°,锂离子电导率较市售隔膜显著提高,达到1.65mS/cm;在150℃、0.5h的热处理条件下,复合隔膜的热收缩率为0。鉴于良好的理化特性,该隔膜所装配的钴酸锂/锂金属电池表现出优异的循环容量和倍率容量保持性,如在0.2C倍率下,经历200次循环后电池的放电容量保持率为95.2%,在10C倍率下电池的放电容量为0.5C倍率下的58.3%。因此,相转化法制备的聚丙烯腈基微孔复合隔膜在锂离子电池中显示出较好的应用前景。

关键词：锂离子电池隔膜相转化法微孔结构放电性能

维普期刊数据库博看期刊

CeO_2改性Cu/Zn-Al水滑石衍生催化剂对甲醇水蒸气重整制氢性能的影响

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高等学校化学学报 2017年第10期38卷 1822-1828页

作者：贺建平张磊陈琳杨占旭佟宇飞辽宁石油化工大学化学化工与环境学部抚顺113001 营口理工学院化学与材料工程系营口115014

采用原位合成法在γ-Al2O3表面合成了锌铝水滑石,再采用顺次浸渍法制备了Ce/Cu/Zn-Al催化材料;将其应用于甲醇水蒸气重整制氢,探讨了Ce含量对Cu/Zn-Al催化剂催化性能的影响.催化剂表征结果表明,CeO_2的引入改善了活性组分铜的分散度、... 详细信息

采用原位合成法在γ-Al2O3表面合成了锌铝水滑石,再采用顺次浸渍法制备了Ce/Cu/Zn-Al催化材料;将其应用于甲醇水蒸气重整制氢,探讨了Ce含量对Cu/Zn-Al催化剂催化性能的影响.催化剂表征结果表明,CeO_2的引入改善了活性组分铜的分散度、铜的比表面积以及催化剂的氧化还原性质,进而提高了催化剂的催化活性和产氢率.当Ce含量为4%时,催化剂活性最佳,在250℃时,甲醇转化率达到100%,CO摩尔分数为0.39%,与Cu/Zn-Al催化剂相比,甲醇转化率提高了近40%.

关键词：二氧化铈甲醇水蒸气重整水滑石氢气

多孔Fe2O3-Ag纳米复合材料的制备及其在表面增强Raman散射光谱中应用

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硅酸盐学报 2020年第4期48卷 477-482页

作者：付紫微逯夏平喻倩孔宪明杨占旭辽宁石油化工大学化学化工与环境学部辽宁抚顺113001 贵州梅岭电源有限公司特种化学电源国家重点实验室贵州遵义563000

以多孔α-Fe2O3作为固相载体,通过水热合成法在α-Fe2O3孔道内沉积银纳米粒子。测试4种不同硝酸银用量时Fe2O3-Ag复合物的表面增强Raman散射光谱性能(SERS)。利用扫描电子显微镜、透射电子显微镜、X射线衍射和N2吸附等表征手段对Fe2O3-A... 详细信息

以多孔α-Fe2O3作为固相载体,通过水热合成法在α-Fe2O3孔道内沉积银纳米粒子。测试4种不同硝酸银用量时Fe2O3-Ag复合物的表面增强Raman散射光谱性能(SERS)。利用扫描电子显微镜、透射电子显微镜、X射线衍射和N2吸附等表征手段对Fe2O3-Ag复合物结构及组成进行分析表征。结果表明,当银纳米粒子的负载量为6.5%时(质量分数),Fe2O3-Ag纳米复合物的比表面积为26.57 m2/g,增强因子可以达到102~103,SERS活性最好。所制备的Fe2O3-Ag纳米复合物具有良好的SERS活性和吸附性能,可以进一步应用于其他待测物的吸附检测。

关键词：多孔三氧化二铁银纳米粒子表面增强Raman光谱吸附检测