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Preparation of bismuth oxide/titania composite particles and their photocatalytic activity to degradation of 4-chlorophenol 被引量:1
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作者 徐晶晶 陈敏东 付德刚 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第2期340-345,共6页
Bismuth oxide/titania, one interfacial composite semiconductor with high photocatalytic activity under solar light, was prepared at low temperature. The structure was characterized by X-ray diffractometry (XRD), sca... Bismuth oxide/titania, one interfacial composite semiconductor with high photocatalytic activity under solar light, was prepared at low temperature. The structure was characterized by X-ray diffractometry (XRD), scanning electron microscopy (SEM), brunauer-emmett-teller (BET), X-ray photoelectron spectroscopy (XPS) and diffuse reflection spectra (DRS). The results indicate that deposited titania nanoparticles on bismuth oxide surface have micro-nano structure, and this composite material exhibits porosity and increased surface hydroxyl groups. Furthermore, the as-prepared photocatalyst shows higher photocatalytic activity to the degradation of 4-chlorophenol than pure titania or P25 under sunlight. 展开更多
关键词 bismuth oxide TITANIA PHOTOCATALYSIS 4-chlorophenol
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Iron-glutamate-silicotungstate ternary complex as highly active heterogeneous Fenton-like catalyst for 4-chlorophenol degradation 被引量:5
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作者 尹冬菊 张立忠 +2 位作者 赵秀峰 陈汉 翟倩 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 北大核心 2015年第12期2203-2210,共8页
A novel iron-glutamate-silicotungstate ternary complex(FeШGluS iW) was synthesized from ferric chloride(FeI II),glutamic acid(Glu),and silicotungstic acid(SiW),and used as a heterogeneous Fenton-like catalyst... A novel iron-glutamate-silicotungstate ternary complex(FeШGluS iW) was synthesized from ferric chloride(FeI II),glutamic acid(Glu),and silicotungstic acid(SiW),and used as a heterogeneous Fenton-like catalyst for 4-chlorophenol(4-CP) degradation at neutral pH value. The prepared FeШGluS iW was characterized using inductively coupled plasma atomic emission spectroscopy,thermogravimetry,Fourier-transform infrared spectroscopy,ultraviolet-visible diffuse reflectance spectroscopy,X-ray diffraction,and field-emission scanning electron microscopy. The results showed that FeШGluS iW has the formula [Fe(C5H8NO4)(H2O)]2SiW 12O40?13H2O,with glutamate moiety and Keggin-structured SiW 12O404- heteropolyanion. The catalyst showed high catalytic activity in 4-CP degradation in the dark and under irradiation. Under the conditions of 4-CP 100 mg/L,FeШGluS iW 1.0 g/L,H2O2 20 mmol/L,and pH = 6.5,4-CP was completely decomposed in 40 min in the dark and in 15 min under irradiation. When the reaction time was prolonged to 2 h,the corresponding total organic carbon removals under dark and irradiated conditions were ca. 27% and 72%,respectively. The high catalytic activity of FeI IIGluS iW is resulted from hydrogen bonding of H2O2 on the FeI IIGluS iW surface. The enhanced degradation of 4-CP under irradiation arises from simultaneous oxidation of 4-CP through Fenton-like and photocatalytic processes respectively catalyzed by ferric iron and the SiW 12O404- hetropolyanion in FeШGluS iW. 展开更多
关键词 POLYOXOMETALATE SILICOTUNGSTATE Heterogeneous catalysis Fenton oxidation 4-chlorophenol degradation
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Effect of Sb dopant amount on the structure and electrocatalytic capability of Ti/Sb-SnO_2 electrodes in the oxidation of 4-chlorophenol 被引量:22
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作者 KONG Jiang-tao SHI Shao-yuan +1 位作者 ZHU Xiu-ping NI Jin-ren 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2007年第11期1380-1386,共7页
Ti/Sb-SnO2 anodes were prepared by thermal decomposition to examine the influence of the amount of Sb dopant on the structure and electrocatalytic capability of the electrodes in the oxidation of 4-chlorophenol. The p... Ti/Sb-SnO2 anodes were prepared by thermal decomposition to examine the influence of the amount of Sb dopant on the structure and electrocatalytic capability of the electrodes in the oxidation of 4-chlorophenol. The physicochemical properties of the Sb-SnO2 coating were markedly influenced by different amounts of Sb dopant. The electrodes, which contained 5% Sb dopant in the coating, presented a much more homogenous surface and much smaller mud-cracks, compared with Ti/Sb-SnO2 electrodes containing 10% or 15% Sb dopant, which exibited larger mud cracks and pores on the surface. However, the main microstructure remained unchanged with the addition of the Sb dopant. No new crystal phase was observed by X-ray diffraction (XRD). The electrochemical oxidation of 4-chlorophenol on the Ti/SnO2 electrode with 5% Sb dopant was inclined to electrochemical combustion; while for those containing more Sb dopant, intermediate species were accumulated. The electrodes with 5% Sb dopant showed the highest efficiency in the bulk electrolysis of 4-chlorophenol at a current density of 20 mA/cm^2 for 180 min; and the removal rates of 4-chlorophenol and COD were 51.0% and 48.9%, respectively. 展开更多
关键词 4-chlorophenol cyclic voltammogram electrochemical oxidation Sb dopant Ti/Sb-SnO2 electrode
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Biodegradation of 4-Chlorophenol by Candida albicans PDY-07 under Anaerobic Conditions 被引量:5
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作者 闻建平 李红梅 +1 位作者 白静 姜岩 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2006年第6期790-795,共6页
Candida albicans PDY-07 was isolated from activated sludge under anaerobic conditions and identified as a member belonging to the genus Candida. Pure culture of C. albicans PDY-07, biodegradation of 4-chlorophenol (4-... Candida albicans PDY-07 was isolated from activated sludge under anaerobic conditions and identified as a member belonging to the genus Candida. Pure culture of C. albicans PDY-07, biodegradation of 4-chlorophenol (4-CP) was carried out under anaerobic conditions in Erlenmeyer flasks at 35°C, with an initial pH of 7.0–7.2 and a starting inoculum of 10%(by volume). The results showed that, under the above-mentioned conditions, C. albicans PDY-07 could thoroughly biodegrade 4-CP up to a concentration of 300mg·L?1 within 244h and that it had a high tolerance potential of up to 440mg·L?1 for 4-CP. With the increase in the initial concentrations of 4-CP, substrate inhibition was obviously enhanced. There was increased consumption of 4-CP, which was not assimilated by the cell for growth but was used to counteract the strong substrate inhibition. In addition, the cell growth and substrate-degradation kinetics of 4-CP as the sole source of carbon and energy for the strain in batch cultures were also investigated over a wide range of substrate concentrations (2.2–350mg·L?1), using the proposed cell growth and degradation kinetic models. The results recorded from these experiments showed that the proposed kinetic models adequately described the dynamic behavior of 4-CP biodegradation by C. albicans PDY-07. 展开更多
关键词 CANDIDA albicans 4-chlorophenol biodegradation anaerobic substrate INHIBITION
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Biodegradation of Phenol and 4-Chlorophenol by the Mutant Strain CTM 2 被引量:6
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作者 姜岩 任南琪 +3 位作者 蔡徇 吴迪 乔丽艳 林森 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2008年第5期796-800,共5页
The biodegradations of phenol and 4-chlorophenol (4-cp) were studied using the mutant strain CTM 2 obtained by the He-Ne laser irradiation on wild-type Candida tropicalis. The results showed that the capacity of the... The biodegradations of phenol and 4-chlorophenol (4-cp) were studied using the mutant strain CTM 2 obtained by the He-Ne laser irradiation on wild-type Candida tropicalis. The results showed that the capacity of the CTM 2 to biodegrade 4-cp was increased up to 400 mg·L^-1 within 59.5 h. In the dual-substrate biodegradation both velocity and capacity of the CTM 2 to degrade 4-cp increased with low-concentration phenol. A totalof 400 mg·L^-1 4-cp was completely degraded within 50.'5 h in thepresence of 300 mg·L^-1 phenol. The maximum 4:cp biodegegradation could reach 440 mg·L^1 with 120 mg·L^1 phenol. Low-concentration 4-cp caused great inhibition on the CTM 2 to degrade phenol. In addition, the kinetic behaviors were described using the kinetic model proposed in this lab. 展开更多
关键词 BIODEGRADATION PHENOL 4-chlorophenol the mutant strain CTM 2
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Oxidative Degradation of 4-chlorophenol in Aqueous Induced by Plasma with Submersed Glow Discharge Electrolysis 被引量:6
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作者 蒲陆梅 高锦章 +3 位作者 杨武 李岩 俞洁 黄冬玲 《Plasma Science and Technology》 SCIE EI CAS CSCD 2005年第5期3048-3050,共3页
The oxidative degradation of 4-chlorophenol (4-CP) in aqueous solution induced by plasma with submersed glow discharge has been investigated. The concentration of 4-CP and the reaction intermediates were determined ... The oxidative degradation of 4-chlorophenol (4-CP) in aqueous solution induced by plasma with submersed glow discharge has been investigated. The concentration of 4-CP and the reaction intermediates were determined by high performance liquid chromatography (HPLC). Various influencing factors such as the initial pH, the concentration of 4-CP and the catalytic action of Fe^2+ were examined. The results indicate that 4-CP is eventually degraded into inorganic ion, dioxide carbon and water. The attack of hydroxyl radicals on the benzene rings of 4-CP in the initial stage of oxidative reactions is presumed to be a key step. They also suggest that the reaction is of a pseudo-first order kinetic reaction and the proposed method is an efficient way for the 4-CP degradation, 展开更多
关键词 PLASMA submersed glow discharged electrolysis 4-chlorophenol
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Biodegradation of 4-Chlorophenol by Candida albicans PDY-07 under Anaerobic Conditions 被引量:1
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作者 闻建平 李红梅 +1 位作者 白静 姜岩 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2006年第6X期790-795,共6页
Candida albicans PDY-07 was isolated from activated sludge under anaerobic conditions and identified as a member belonging to the genus Candida. Pure culture of C. albicans PDY-07, biodegradation of 4-chlorophenol 4-C... Candida albicans PDY-07 was isolated from activated sludge under anaerobic conditions and identified as a member belonging to the genus Candida. Pure culture of C. albicans PDY-07, biodegradation of 4-chlorophenol 4-CP was carried out under anaerobic conditions in Erlenmeyer flasks at 35℃, with an initial pH of 7.0—7.2 and a starting inoculum of 10% by volume. The results showed that, under the above-mentioned con- ditions, C. albicans PDY-07 could thoroughly biodegrade 4-CP up to a concentration of 300mg·L-1 within 244h and that it had a high tolerance potential of up to 440mg·L-1 for 4-CP. With the increase in the initial concentrations of 4-CP, substrate inhibition was obviously enhanced. There was increased consumption of 4-CP, which was not assimilated by the cell for growth but was used to counteract the strong substrate inhibition. In addition, the cell growth and substrate-degradation kinetics of 4-CP as the sole source of carbon and energy for the strain in batch cultures were also investigated over a wide range of substrate concentrations 2.2—350mg·L-1, using the proposed cell growth and degradation kinetic models. The results recorded from these experiments showed that the proposed kinetic models adequately described the dynamic behavior of 4-CP biodegradation by C. albicans PDY-07. 展开更多
关键词 CANDIDA ALBICANS 4-chlorophenol BIODEGRADATION ANAEROBIC substrate INHIBITION
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Laccase immobilized on magnetic nanoparticles by dopamine polymerization for 4-chlorophenol removal 被引量:1
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作者 Di Zhang Manfeng Deng +2 位作者 Hongbin Cao Songping Zhang He Zhao 《Green Energy & Environment》 SCIE 2017年第4期393-400,共8页
In this work, a new immobilization method based on dopamine(DA) self-polymerization was developed for laccase immobilization on magnetic nanoparticles(Fe_3O_4 NPs). To optimize the immobilization condition including r... In this work, a new immobilization method based on dopamine(DA) self-polymerization was developed for laccase immobilization on magnetic nanoparticles(Fe_3O_4 NPs). To optimize the immobilization condition including reaction pH, DA concentration and enzyme concentration, a central composite response surface method was applied. The optimal condition was determined as p H value of 5.92, laccase concentration of 0.25 mg mL^(-1) and DA concentration of 12.74 mg mL^(-1), under which a high enzyme activity recovery of 88.17% was obtained.By comparing with free laccase, the stabilities of immobilized laccase towards p H, thermostability, storage were enhanced significantly.Approximately 60% of relative activity for immobilized laccase was remained after being incubated for 6 h at 50℃, but the free laccase only remained 25%. After 40 days of storage at 4℃, the laccase immobilized by DA kept about 89% of its original activity, but the free laccase only retained 48%. After recycled 10 times, the relative activity of immobilized laccase still retained 70%. The immobilized laccase was then applied to catalyze the degradation of 4-chlorophenol(4-CP), 86% percentage of 4-CP was removed within 2 h. After degraded 10 times, the relative activity of immobilized laccase still remained 64% of its initial activity, which exhibits an excellent reusability and operational stability. 展开更多
关键词 Magnetic nanoparticle LACCASE DOPAMINE IMMOBILIZATION 4-chlorophenol removal
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Immobilization of microorganisms using carrageenan gels coated with chitosan and application to biodegradation of 4-chlorophenol 被引量:2
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作者 Wang Jianlong Li Ping +2 位作者 Shi Hanchang Qian Yi China Zhou Ding 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 1997年第3期30-34,共5页
A new cell immobilization method based on the replacement of KCl by KCl+chitosan as the gelling agent was developed. The experimental results showed that through addition of chitosan into gelling agent, the mechanica... A new cell immobilization method based on the replacement of KCl by KCl+chitosan as the gelling agent was developed. The experimental results showed that through addition of chitosan into gelling agent, the mechanical strength and the thermal stability of the carrageenan gel were greatly improved. The new immobilization method was used to entrap a chlorophenol degrading microorganism. The immobilized microbial cells were applied for chlorophenol biodegradation. The experiments demonstrated that immobilized cells exhibit a higher bioactivity in the degradation of chlorophenol than free cells. 展开更多
关键词 CARRAGEENAN CHITOSAN IMMOBILIZATION 4 chlorophenol biodegradation.
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Synergistic photocatalytic effect of porous g-C_3N_4 in a Cr(Ⅵ)/4-chlorophenol composite pollution system 被引量:1
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作者 Kai Wei Kexin Li +4 位作者 Zhenxing Zeng Yuhua Dai Liushui Yan Huiqin Guo Xubiao Luo 《Chinese Journal of Catalysis》 CSCD 北大核心 2017年第11期1804-1811,共8页
The photocatalytic reduction of aqueous Cr(VI)to Cr(III)was preliminarily studied using porousg‐C3N4as a photocatalyst under acidic conditions.The observed synergistic photocatalytic effect ofporous g‐C3N4on a Cr(VI... The photocatalytic reduction of aqueous Cr(VI)to Cr(III)was preliminarily studied using porousg‐C3N4as a photocatalyst under acidic conditions.The observed synergistic photocatalytic effect ofporous g‐C3N4on a Cr(VI)/4‐chlorophenol(4‐CP)composite pollution system was further studiedunder different pH conditions.Compared with single‐component photocatalytic systems for Cr(VI)reduction or4‐CP degradation,the Cr(VI)reduction efficiency and4‐CP degradation efficiency weresimultaneously improved in the Cr(VI)/4‐CP composite pollution system.The synergistic photocatalyticeffect in the Cr(VI)/4‐CP composite pollution system can be attributed to the acceleratedredox reaction between dichromate and4‐CP by electron transfer with porous g‐C3N4. 展开更多
关键词 Composite pollution Synergistic photocatalysis Porous g‐C3N4 Cr(VI) 4‐Chlorophenol
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Degradation of 4-Chlorophenol Solution by Synergetic Effect of Dual-frequency Ultrasound with Fenton Reagent 被引量:8
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作者 赵德明 徐新华 +1 位作者 雷乐成 汪大翚 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2005年第2期204-210,共7页
4-Chlorophenol (4-CP) solution was treated by dual-frequency ultrasound inconjunction with Fenton reagent, and obvious improvement in the 4-CP degradation rate was observedin this advanced oxidation process. Experimen... 4-Chlorophenol (4-CP) solution was treated by dual-frequency ultrasound inconjunction with Fenton reagent, and obvious improvement in the 4-CP degradation rate was observedin this advanced oxidation process. Experimental results showed that ultrasonic intensity,saturating gas and pH value affected greatly the 4-CP removal rate. Among four different saturatinggases (Ar, O_2, air and N_2), 4-CP degradation with Ar-saturated solution was the best. However, inthe view of practical wastewater treatment, using oxygen as the saturating gas would be moreeconomical. The addition of Fenton reagent followed the first-order kinetics and increased the 4-CPdegradation rate. The 4-CP removal rate increased by around 126% within 15 min treatment. Thesynergetic effect of dual-frequency ultrasound with Fenton reagent on 4-CP degradation was obviouslyobserved. 展开更多
关键词 dual-frequency ultrasound with Fenton reagent advanced oxidation process synergetic effect
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ZnO/CeO_(2)/carbon xerogel composites with direct Z-scheme heterojunctions:Enhancing photocatalytic remediation of 4-chlorophenol under visible light
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作者 Nicolas Perciani de Moraes Maite Birkett de Campos Sanmartin +5 位作者 Robson da Silva Rocha Abner de Siervo Marcos Roberto de Vasconcelos Lanza D.Amaranatha Reddy Lianqing Yu Liana Alvares Rodrigues 《Journal of Rare Earths》 SCIE EI CAS CSCD 2024年第2期314-322,I0003,共10页
This paper aims to create visible light driven ternary photocatalysts using zinc oxide(ZnO),cerium(IV)oxide(CeO_(2)),and carbon xerogel(CX) as constituent materials.The use of CeO_(2) is based on the creation of direc... This paper aims to create visible light driven ternary photocatalysts using zinc oxide(ZnO),cerium(IV)oxide(CeO_(2)),and carbon xerogel(CX) as constituent materials.The use of CeO_(2) is based on the creation of direct-Z-scheme heterojunctions with the ZnO and the consequent diminishing of charge recombination,whereas the carbon xerogel inclusion is predicted to minimize bandgap energy,decrease electro n-hole reco mbination,and boost specific surface area.Furthermo re,the choice of the black-wattle tannin as a carbonaceous precursor was targeted at the development of an environmentally friendly and affordable composite.The existence of the hexagonal phase of zinc oxide and cubic structure of the cerium(IV) oxide in the ternary material was confirmed by X-ray diffractometry and X-ray photoelectron spectroscopy,with the latter also suggesting chemical bonding between the ZnO and the CX due to the creation of zinc oxycarbide complexes.The inclusion of the carbon xerogel provokes a significant modification in the morphology of the ternary material,resulting in an increased surface area and smaller particle aggregates.The CX/ZnO-CeO_(2) ternary composite obtains the highest photocatalytic efficiency among all the materials studied,degrading 100% of 4-chlorophenol under simulated sunlight and 68% under visible radiation,after 5 h.The increased photocatalytic activity can be attributed to the formation of direct Z-scheme heterojunctions between the semiconductors,higher visible light response,and higher specific surface area,as evidenced by the results obtained by active radical scavenging,chronoamperometry,diffuse reflectance spectroscopy,and N_(2) adsorption-desorption isotherms. 展开更多
关键词 Zinc oxide Cerium(Ⅳ)oxide Carbon xerogel Photocatalysis Direct Z-scheme heterojunction 4-chlorophenol Rare earths
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血管生成素样蛋白4通过调节成纤维细胞和内皮细胞功能影响糖尿病足进程
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作者 宋庆宏 吴楠 +5 位作者 史燕 崔洪雨 刘飞 刘汉冲 周宁 姚斌 《中国组织工程研究》 CAS 北大核心 2025年第25期5396-5402,共7页
背景:研究表明,血管因素对糖尿病足的发生具有重要影响。目的:探讨血管生成素样蛋白4在糖尿病足形成中的重要作用。方法:①对糖尿病足患者的基因表达谱数据进行生物信息学分析,找到关键基因。收集糖尿病足患者以及无糖尿病健康人的皮肤... 背景:研究表明,血管因素对糖尿病足的发生具有重要影响。目的:探讨血管生成素样蛋白4在糖尿病足形成中的重要作用。方法:①对糖尿病足患者的基因表达谱数据进行生物信息学分析,找到关键基因。收集糖尿病足患者以及无糖尿病健康人的皮肤标本进行苏木精-伊红染色、免疫组化染色以及qRT-PCR实验,检测血管生成素样蛋白4表达情况。②培养人永生化皮肤成纤维细胞系和原代人脐静脉内皮细胞,将2种细胞分别分为对照组和外源性补充血管生成素样蛋白4组,通过划痕实验以及CCK-8实验分别检测成纤维细胞的迁移能力和增殖能力,通过Ki67实验检测内皮细胞的增殖能力。结果与结论:①生信分析发现,血管生成素样蛋白4基因的下调可能是导致糖尿病足形成的关键基因。②苏木精-伊红染色结果显示,与正常皮肤相比,血管生成素样蛋白在糖尿病足皮肤内弱表达,且其mRNA水平相对表达量降低(P<0.01)。③划痕实验结果显示,与对照组相比,血管生成素样蛋白4组成纤维细胞迁移能力明显增强;CCK-8细胞增殖实验显示,血管生成素样蛋白4组成纤维细胞的吸光度值在24,48 h均高于对照组(P<0.01,P<0.001);提示血管生成素样蛋白4可增强高糖处理的成纤维细胞迁移及增殖能力。④Ki67实验结果显示,与对照组相比,血管生成素样蛋白4组内皮细胞Ki67阳性细胞数目明显多于对照组;CCK-8细胞增殖实验显示,血管生成素样蛋白4组内皮细胞的吸光度值在24,48 h均高于对照组(P<0.05,P<0.001)。(5)以上结果均提示血管生成素样蛋白4可增强高糖处理内皮细胞的增殖能力。 展开更多
关键词 血管生成素样蛋白4 成纤维细胞 血管内皮细胞 糖尿病足 生物信息学分析
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六方Al_(4)SiC_(4)弹性性质、电子结构和光学性质的第一性原理计算
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作者 刘运芳 张飞跃 +2 位作者 冯嘉怡 李文广 刘正堂 《原子与分子物理学报》 CAS 北大核心 2025年第3期166-172,共7页
采用基于密度泛函理论(DFT)的第一性原理计算方法系统地研究了Al_(4)SiC_(4)的晶体结构、弹性常数、电子结构和光学性质,并对结果进行了理论分析.计算得到的晶格常数和弹性常数均与实验值及其它计算值相符,并说明了六方Al_(4)SiC_(4)的... 采用基于密度泛函理论(DFT)的第一性原理计算方法系统地研究了Al_(4)SiC_(4)的晶体结构、弹性常数、电子结构和光学性质,并对结果进行了理论分析.计算得到的晶格常数和弹性常数均与实验值及其它计算值相符,并说明了六方Al_(4)SiC_(4)的晶体结构是稳定的;计算得到了六方Al_(4)SiC_(4)的体积、剪切、杨氏模量及泊松比与文献值一致,Al_(4)SiC_(4)的禁带宽度为1.076 eV.计算得到了六方Al_(4)SiC_(4)在(100)和(001)方向上的光学响应函数随光子能量的变化关系,包括复介电函数、复折射率、吸收光谱及反射光谱.在(100)和(001)方向上,计算得到其静态介电常数分别为7.74和8.96,折射率分别为2.78和2.99.计算结果可以为相关应用提供理论依据. 展开更多
关键词 Al_(4)SiC_(4) 电子结构 光学性质 第一性原理
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单轴应变对本征和N掺杂4H-SiC电子结构的影响
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作者 秦彦军 张建强 +5 位作者 杨慧雅 方峥 范晓珍 邝富丽 叶慧群 方允樟 《原子与分子物理学报》 CAS 北大核心 2025年第3期173-179,共7页
采用基于密度泛函理论的第一性原理方法,研究了单轴应变对本征和N掺杂4H-SiC电子结构的影响.研究表明应变可以有效调控本征和N掺杂4H-SiC的带隙,在拉应变作用下,带隙单调减小;而在压应变作用下,带隙先增大后减小,当压应变为-1%时,带隙... 采用基于密度泛函理论的第一性原理方法,研究了单轴应变对本征和N掺杂4H-SiC电子结构的影响.研究表明应变可以有效调控本征和N掺杂4H-SiC的带隙,在拉应变作用下,带隙单调减小;而在压应变作用下,带隙先增大后减小,当压应变为-1%时,带隙达到最大值.对态密度的分析可知本征和N掺杂4H-SiC的价带顶主要来自Si 3p和C 2p态电子,导带底主要来自Si 3p态电子,C 2p态和Si 3p态通过影响价带顶和导带底从而导致应变结构中带隙发生变化.通过Mulliken布局和差分电荷密度分析可知,随着晶格常数的增加Si原子向C原子和N原子转移的电荷减少,同时Si-C原子和Si-N原子之间的共价性减弱. 展开更多
关键词 4H-SIC 单轴应变 电子结构 第一性原理
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ACSL4介导铁死亡及在动脉粥样硬化性心血管病中的潜在作用
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作者 高洋 秦合伟 刘丹丹 《中国组织工程研究》 CAS 北大核心 2025年第6期1239-1247,共9页
背景:铁死亡是一种铁依赖性调节细胞死亡形式,其特征是铁依赖性脂质过氧化,长链酰基辅酶A合酶4参与脂质过氧化底物的形成进而导致铁死亡。近几年研究表明,长链酰基辅酶A合酶4介导铁死亡在动脉粥样硬化性心血管疾病中发挥关键作用。目的... 背景:铁死亡是一种铁依赖性调节细胞死亡形式,其特征是铁依赖性脂质过氧化,长链酰基辅酶A合酶4参与脂质过氧化底物的形成进而导致铁死亡。近几年研究表明,长链酰基辅酶A合酶4介导铁死亡在动脉粥样硬化性心血管疾病中发挥关键作用。目的:总结长链酰基辅酶A合酶4的结构功能和调控机制及其介导铁死亡的潜在分子机制,阐述长链酰基辅酶A合酶4驱动铁死亡在动脉粥样硬化、缺血性脑卒中和心肌梗死中的应用,以期为治疗动脉粥样硬化心血管疾病提供新的治疗策略。方法:在PubMed数据库检索自建库起至2023年8月收录的相关文献,以“atherosclerosis,ferroptosis,long-chain acyl-coenzyme A synthase 4,ACSL4,glutathione peroxidase 4,ischemic stroke,myocardial infarction,endothelial cell,smooth muscle cells,foam cell”为检索词,最终纳入76篇文献进行综述分析。结果与结论:①长链酰基辅酶A合酶4参与形成多不饱和脂肪酸的辅酶衍生物并将其插入磷脂,为铁死亡发生的核心机制脂质过氧化提供底物;②在长链酰基辅酶A合酶4表达的调节因子中,整合素α6β4、细胞内囊泡转运因子p115、锌脂蛋白A20负调控其表达,同时多种miR通过结合3′-UTR下调其表达,相反长链酰基辅酶A合酶4的表达上调大部分通过转录因子转录调控;③长链酰基辅酶A合酶4依赖性生成含有多不饱和脂肪酸的磷脂是脂质过氧化并执行铁死亡必不可少的必要条件,且长链酰基辅酶A合酶4与谷胱甘肽过氧化酶4作为铁死亡的正负调控因子相互制约,其具体机制仍待进一步研究;④长链酰基辅酶A合酶4介导铁死亡参与动脉粥样硬化、心肌梗死、缺血性脑卒中的病理机制,动脉粥样硬化中内皮细胞损伤与长链酰基辅酶A合酶4介导的铁死亡密切相关,但长链酰基辅酶A合酶4参与泡沫细胞形成、平滑肌细胞表型转化、钙化的研究尚未见报道;⑤长链酰基辅酶A合酶4作为铁死亡的生物标志物和潜在靶点成为研究热点,靶向长链酰基辅酶A合酶4抑制铁死亡可能成为治疗动脉粥样硬化性心血管疾病的新方向,而抑制长链酰基辅酶A合酶4的药物研究较少,未来还需进一步研究。 展开更多
关键词 动脉粥样硬化 长链酰基辅酶A合酶4 铁死亡 脂质过氧化 内皮细胞 泡沫细胞形成 平滑肌细胞 缺血性脑卒中 心肌梗死
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MgN_(4)掺杂石墨烯CO氧化催化活性的密度泛函研究
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作者 袁利 郑灵丹 +1 位作者 周慧颖 徐先燕 《原子与分子物理学报》 CAS 北大核心 2025年第2期57-62,共6页
鉴于镁卟啉所呈现的催化活性,采用密度泛函理论考察了MgN_(4)结构掺杂石墨烯的CO氧化催化活性.研究发现MgN_(4)掺杂石墨烯具有良好的结构稳定性,O_(2)优先吸附在金属活性位点且不易解离.其CO氧化以Eley-Rideal(ER)机理实现,决速步能垒仅... 鉴于镁卟啉所呈现的催化活性,采用密度泛函理论考察了MgN_(4)结构掺杂石墨烯的CO氧化催化活性.研究发现MgN_(4)掺杂石墨烯具有良好的结构稳定性,O_(2)优先吸附在金属活性位点且不易解离.其CO氧化以Eley-Rideal(ER)机理实现,决速步能垒仅为0.67 eV,与FeC_(3)、AlN_(4)掺杂石墨烯具有相当的催化活性.MgN_(4)掺杂石墨烯有望是一种具有潜在CO氧化催化活性的催化剂. 展开更多
关键词 MgN_(4)掺杂石墨烯 CO氧化 密度泛函理论
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Li掺杂对4H-SiC光电性质影响的理论研究 被引量:1
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作者 李萍 尹伟 +6 位作者 潘学聪 庞国旺 马亚斌 杨亚宏 杨菲宇 张盼 秦彦军 《原子与分子物理学报》 CAS 北大核心 2025年第2期151-158,共8页
采用基于密度泛函理论的第一性原理方法,计算了Li掺杂4H-SiC体系的电子结构及光学性质.结果表明,掺杂前后的4H-SiC均为间接带隙半导体,Li原子间隙掺杂后形成n型半导体,Li原子替位式掺杂体系的禁带中出现了杂质能级,降低了电子跃迁时所... 采用基于密度泛函理论的第一性原理方法,计算了Li掺杂4H-SiC体系的电子结构及光学性质.结果表明,掺杂前后的4H-SiC均为间接带隙半导体,Li原子间隙掺杂后形成n型半导体,Li原子替位式掺杂体系的禁带中出现了杂质能级,降低了电子跃迁时所需的能量;对电荷差分密度图的分析表明,Li原子失去电子,导致Li-C键和Li-Si键的共价性降低,以离子性为主;在可见光区域,相比于4H-SiC体系,掺杂体系的吸收率峰值均有所提高,其中Li间隙掺杂体系吸收带边最小,吸收率峰值最大,掺杂后的4H-SiC体系对红外、可见光、紫外均能够有所吸收,说明Li掺杂能够有效拓宽4H-SiC对光的响应范围. 展开更多
关键词 Li掺杂 4H-SIC 电子结构 光学性质 第一性原理
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双轴应变对NbSe_(2)/MoSi_(2)N_(4)肖特基势垒的调控
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作者 张宇哲 安梦雅 谢泉 《原子与分子物理学报》 CAS 北大核心 2025年第5期182-188,共7页
最近一种高质量的二维(Two-dimensional,2D)半导体材料MoSi_(2)N_(4)(MSN)在实验上被成功合成,具有优异的电气和机械性能.尽管最近有大量的研究致力于揭示MSN的材料特性,但到目前为止,对MSN的电接触物理特性的探索还比较少.在这项工作中... 最近一种高质量的二维(Two-dimensional,2D)半导体材料MoSi_(2)N_(4)(MSN)在实验上被成功合成,具有优异的电气和机械性能.尽管最近有大量的研究致力于揭示MSN的材料特性,但到目前为止,对MSN的电接触物理特性的探索还比较少.在这项工作中,构建了金属-半导体NbSe_(2)/MSN肖特基结并使用第一性原理密度泛函理论计算研究了该肖特基结的材料特性.发现NbSe_(2)/MSN接触具有超低肖特基势垒高度(Schottky barrier height,SBH),这有利于纳米电子学应用.SBH可以通过施加双轴应变的方式进行有效的调控.当施加拉伸应变时能实现NbSe_(2)/MSN肖特基结由p型肖特基接触转变为p型欧姆接触,而当施加较大的压缩应变时能实现p型肖特基接触和n型肖特基接触之间的转换.我们的研究结果为MSN的2D电触点的物理特性提供了见解,并将为设计基于MSN的2D纳米器件的高性能电触点提供关键的一步. 展开更多
关键词 MoSi_(2)N_(4) NbSe_(2) 肖特基结 欧姆接触
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超碱NLi_(4)团簇修饰DHQ石墨烯的储氢性能研究
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作者 戴小乐 王允辉 黄欣 《原子与分子物理学报》 CAS 北大核心 2025年第5期95-101,共7页
基于第一性原理计算,系统研究了超碱NLi_(4)团簇修饰在DHQ石墨烯表面上的几何结构及吸附能等性质,并深入探索了其储氢性能.研究结果表明:超碱NLi_(4)团簇可以稳定均匀地吸附在DHQ石墨烯表面,Li原子与N原子的强结合能有效避免了Li原子发... 基于第一性原理计算,系统研究了超碱NLi_(4)团簇修饰在DHQ石墨烯表面上的几何结构及吸附能等性质,并深入探索了其储氢性能.研究结果表明:超碱NLi_(4)团簇可以稳定均匀地吸附在DHQ石墨烯表面,Li原子与N原子的强结合能有效避免了Li原子发生团聚.每个NLi_(4)团簇周围最多可吸附11个氢气分子,平均吸附能为0.20 eV,最大储氢容量为12.05 wt%,达到美国能源部制定的2025年储氢目标5.5 wt%.最后,基于相对能量计算,发现当压强大于84 bar时,该储氢体系可以在室温下稳定存在.以上结果表明经超碱NLi_(4)团簇修饰的DHQ石墨烯是一种有潜力的储氢材料. 展开更多
关键词 多孔材料储氢 超碱NLi_(4)团簇 DHQ石墨烯 第一性原理计算
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