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金属-氢系统的第一性原理计算研究进展 被引量:2
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作者 张苗 王继伟 +2 位作者 宗影影 郭斌 单德彬 《材料科学与工艺》 EI CAS CSCD 北大核心 2018年第5期1-10,共10页
金属-氢系统的研究是材料领域中非常重要的一个研究方向,对其进行深入系统的研究对于解决氢脆问题、明确过渡金属催化氢机理、发展储氢材料及热氢处理技术都具有重要作用.为明确金属-氢相互作用的微观机理,本文综述了基于第一性原理的金... 金属-氢系统的研究是材料领域中非常重要的一个研究方向,对其进行深入系统的研究对于解决氢脆问题、明确过渡金属催化氢机理、发展储氢材料及热氢处理技术都具有重要作用.为明确金属-氢相互作用的微观机理,本文综述了基于第一性原理的金属-氢系统的研究现状,阐述了氢对金属的晶体结构、电子结构、力学性质的影响及其氢在金属表面及内部的吸附、扩散行为,指出了现有研究的局限性,并展望了未来第一性原理在金属-氢系统研究领域中的发展方向. 展开更多
关键词 金属-氢 第一性原理 晶体结构 溶解热 力学性质 扩散 吸附
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多孔氢键金属-有机框架材料对乙炔和二氧化碳的吸附分离 被引量:6
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作者 谢丹妍 邢华斌 +4 位作者 张治国 杨启炜 杨亦文 任其龙 鲍宗必 《化工学报》 EI CAS CSCD 北大核心 2017年第1期154-162,共9页
以腺嘌呤和溴化铜(氯化铜)为原料,采用慢扩散合成法,合成多孔氢键金属-有机框架材料MPM-1-Br和MPM-1-Cl。采用SEM、PXRD、TGA及比表面积分析等技术对材料进行综合表征,并测定了此二种同构多孔氢键金属-有机框架材料对乙炔和二氧化碳单... 以腺嘌呤和溴化铜(氯化铜)为原料,采用慢扩散合成法,合成多孔氢键金属-有机框架材料MPM-1-Br和MPM-1-Cl。采用SEM、PXRD、TGA及比表面积分析等技术对材料进行综合表征,并测定了此二种同构多孔氢键金属-有机框架材料对乙炔和二氧化碳单组分气体的吸附等温线。实验结果表明,MPM-1-Br和MPM-1-Cl的比表面积分别为373 m^2·g^(-1)和417 m^2·g^(-1),且在<240℃的温度范围内有良好的稳定性;在298 K和总压100 kPa下,通过IAST理论计算得到其对C_2H_2/CO_2混合气体(体积比50:50)的吸附选择性分别达到了3.8和3.0,与HKUST-1(4.7)和UTSA-30(3.3)等金属-有机框架材料有相当的分离性能。 展开更多
关键词 金属-有机框架材料 慢扩散合成法 吸附 分离 乙炔 二氧化碳
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电镀渗氢的数学模型 被引量:2
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作者 吴辉煌 周绍民 《高等学校化学学报》 SCIE EI CAS 1988年第4期358-362,共5页
提出电镀中渗氢的新数学模型,导出渗氢电流暂态关系式,并用于解释文献中的实验结果。对渗氢电流曲线的分类以及渗氢物理参数的测定进行了讨论。
关键词 金属-氢体系 损伤 电镀
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孔内压力对规则多孔Cu-1.3Cr合金气孔形貌的影响
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作者 宋群玲 李瑛娟 +2 位作者 滕瑜 金青林 李芬锐 《航空材料学报》 CAS CSCD 北大核心 2022年第4期95-103,共9页
在氢气气氛中定向凝固制备规则多孔Cu-1.3Cr合金,并对其气孔形貌进行研究。结果表明:随着氢气压力从0.1 MPa增加到0.6 MPa,孔隙率从18%增加至44%,而气孔直径从3.24 mm降到0.44 mm。理论分析表明:随着气孔的生长,气孔长度的增加会造成气... 在氢气气氛中定向凝固制备规则多孔Cu-1.3Cr合金,并对其气孔形貌进行研究。结果表明:随着氢气压力从0.1 MPa增加到0.6 MPa,孔隙率从18%增加至44%,而气孔直径从3.24 mm降到0.44 mm。理论分析表明:随着气孔的生长,气孔长度的增加会造成气孔内部压力显著下降。对于粗大的气孔(气孔间距较大),气孔压力的下降会导致固液界面处的液相倒流进入气泡,形成竹节状的气孔形貌。而对于细小的气孔(气孔间距较小),相邻气孔之间的压力差会促使较短气孔中的氢气向较长的气孔传输,一旦长短两个气孔发生接触则会直接合并在一起。 展开更多
关键词 铜铬合金 金属-氢共晶 气孔压力 气孔形貌
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Assembly of Al-oxo porphyrin frameworks on Si nanowire for enhanced photoelectrocatalytic hydrogen evolution
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作者 WANG Ke-ke YUAN Xiu-hong LI Wen-zhang 《Journal of Central South University》 CSCD 2024年第12期4560-4571,共12页
The utilization of solar energy for hydrogen production via water splitting has garnered considerable attention in the realm of renewable energy.Si nanowires photocathodes own the advantages of effective photon absorp... The utilization of solar energy for hydrogen production via water splitting has garnered considerable attention in the realm of renewable energy.Si nanowires photocathodes own the advantages of effective photon absorption,non toxicity and industrial applicability.Nevertheless,the photoelectrocatalytic(PEC)performance of Si nanowires photocathodes is still limited by ineffective or deficient active sites on their surfaces.Here,we develop an efficient Si based photocathode modified with Al-porphyrin-based MOF(Al-PMOF),consisted of an earth-abundant metal containing Al(OH)O_(4) cluster bridged by 5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin.The assembled Al-PMOF significantly enhances the photocurrent density of bare Si nanowires photocathodes,resulting in a twofold increase under equivalent conditions,alongside a positive shift of 200 mV in the onset potential of the Si/Al-PMOF photocathode.The improved PEC hydrogen evolution performance is ascribed to accelerate surface charge transfer of Si photocathode and provision of favorable active site for the hydrogen evolution reaction.This work provides insights into the fabrication of semiconductor/molecule catalyst hybrid photocathodes,thus facilitating the realization of high-efficiency PEC water splitting. 展开更多
关键词 photoelectrocatalytic water splitting Si photocathode Al-PMOF hydrogen evolution reaction charge transfer
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Hydrodesulfurization of dibenzothiophene over NiMoP/Al_(2)O_(3) bimetallic phosphide catalyst
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作者 ZHANG Liangliang LU Jiaping +4 位作者 LI Wanxi LI Boqiong XUE Cailong KANG Hefei LIU Yajie 《燃料化学学报(中英文)》 北大核心 2025年第7期1072-1080,共9页
Preparation of highly active hydrodesulfurization catalysts is extremely meaningful for the sulfur removal from thiophene substances.In this work,commercial nano-Al_(2)O_(3)with mesoporous structure supported monometa... Preparation of highly active hydrodesulfurization catalysts is extremely meaningful for the sulfur removal from thiophene substances.In this work,commercial nano-Al_(2)O_(3)with mesoporous structure supported monometallic phosphide(NiP/Al_(2)O_(3)and MoP/Al_(2)O_(3))and bimetallic phosphide(NiMoP/Al_(2)O_(3)with various Ni/Mo molar ratio)catalysts are successfully prepared by temperature-programmed reduction.X-ray diffraction(XRD)result shows the Ni/Mo molar ratio affect the crystal phase in catalysts.Scanning electron microscopy(SEM),transmission electron microscopy(TEM)and X-ray photoelectron spectroscopy(XPS)characterizations co-confirm the interact between Ni and Mo elements in bimetallic phosphide.Catalyst evaluation in hydrodesulfurization of dibenzothiophene shows that bimetallic phosphide samples exhibit better catalytic performance than monometallic phosphide.62.1%conversion and 86.3%biphenyl selectivity with 30 h stability are achieved over NiMoP/Al_(2)O_(3)(Ni/Mo=1∶1)catalyst at 400℃under 3 MPa H_(2).All characterization results demonstrate that the improved activity of bimetallic phosphide owes to the Ni-Mo synergistic effect in NiMoP/Al_(2)O_(3)(Ni/Mo=1∶1)catalyst.This finding provides a guide to the design of bimetallic catalyst with synergistic effect. 展开更多
关键词 bimetallic phosphide HYDRODESULFURIZATION DIBENZOTHIOPHENE synergistic effect
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Flame retardancy effect of surface-modified metal hydroxides on linear low density polyethylene
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作者 孔祥建 刘述梅 赵建青 《Journal of Central South University of Technology》 EI 2008年第6期779-785,共7页
Metal hydroxides (MAH) consisting of magnesium hydroxide and aluminum hydroxide with a mass ratio of 1:2 were surface-modified by y-diethoxyphosphorous ester propyldiethoxymethylsilane, boric acid and diphenylsilan... Metal hydroxides (MAH) consisting of magnesium hydroxide and aluminum hydroxide with a mass ratio of 1:2 were surface-modified by y-diethoxyphosphorous ester propyldiethoxymethylsilane, boric acid and diphenylsilanediol in xylene under dibutyl tin dilaurate catalyst at 140 ℃. Phosphorus, silicon and boron elements covalently bonded to metal hydroxide particles were detected by X-ray photoelectron spectroscopy. The degradation behavior of the surface-modified MAH was characterized by thermogravimetric analysis. The results show that linear low density polyethylene (LLDPE) composite, filled with 50% (mass fraction) of MAH modified by 5.0% (mass fraction) of modifiers, passes the V-0 rating of UL-94 test and shows the limited oxygen index of 34%, and its heat release rate and average effective heat combustion in a cone calorimeter measurement decrease obviously; The mechanical properties of MAH can be improved by surface-modification. The uniform dispersion of particles and strong interfacial bonding between particles and matrix are obtained. 展开更多
关键词 metal hydroxides linear low density polyethylene (LLDPE) synergistic flame retardancy effect SURFACE-MODIFICATION
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ZIF-67 derived CoSx/NC catalysts for selective reduction of nitro compounds 被引量:1
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作者 ZHANG Guang-ji TANG Fei-ying +2 位作者 WANG Li-qiang YANG Wen-jie LIU You-nian 《Journal of Central South University》 SCIE EI CAS CSCD 2021年第5期1279-1290,共12页
Transition metal sulfides(TMSs)-based materials have been extensively investigated as effective non-noble catalysts for various applications.However,the exploration of TMSs-based catalysts for hydrogenation of nitro c... Transition metal sulfides(TMSs)-based materials have been extensively investigated as effective non-noble catalysts for various applications.However,the exploration of TMSs-based catalysts for hydrogenation of nitro compounds is limited.Herein,CoSx/NC catalysts were prepared by solvothermal sulfurization of ZIF-67,followed by high-temperature annealing(300–600℃)under NH3 atmosphere.It was found that the structures and compositions of the as-prepared CoSx/NC can be readily tuned by varying the annealing temperature.Particularly,CoSx/NC-500,which possesses higher degree of S defects and larger specific surface areas,can achieve high conversion,selectivity and stability for catalytic reduction of nitro compounds into amines under mild reaction conditions. 展开更多
关键词 transition metal sulfides catalytic hydrogenation crystalline phase selective reduction
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Purification technology of molten aluminum 被引量:3
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作者 孙宝德 丁文江 +1 位作者 疏达 周尧和 《Journal of Central South University of Technology》 EI 2004年第2期134-141,共8页
Various purification methods were explored to eliminate the dissolved hydrogen and nonmetallic inclusions from molten aluminum alloys. A novel rotating impeller head with self-oscillation nozzles or an electromagnetic... Various purification methods were explored to eliminate the dissolved hydrogen and nonmetallic inclusions from molten aluminum alloys. A novel rotating impeller head with self-oscillation nozzles or an electromagnetic valve in the gas circuit was used to produce pulse gas currents for the rotary impeller degassing method. Water simulation results show that the size of gas bubbles can be decreased by 10%20% as compared with the constant gas current mode. By coating ceramic filters or particles with active flux or enamels, composite filters were used to filter the scrap A356 alloy and pure aluminum. Experimental results demonstrate that better filtration efficiency and operation performance can be obtained. Based on numerical calculations, the separation efficiency of inclusions by high frequency magnetic field can be significantly improved by using a hollow cylinder-like separator or utilizing the effects of secondary flow of the melt in a square separator. A multi-stage and multi-media purification platform based on these methods was designed and applied in on-line processing of molten aluminum alloys. Mechanical properties of the processed scrap A356 alloy are greatly improved by the composite purification. 展开更多
关键词 ALUMINUM PURIFICATION HYDROGEN INCLUSION electromagnetic separation FILTRATION
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