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Genetic mechanism and main controlling factors of high-quality clastic rock reservoirs in deep and ultradeep layers:A case study of Oligocene Linhe Formation in Linhe Depression,Hetao Basin,NW China 被引量:1
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作者 SHI Yuanpeng LIU Zhanguo +7 位作者 WANG Shaochun WU Jin LIU Xiheng HU Yanxu CHEN Shuguang FENG Guangye WANG Biao WANG Haoyu 《Petroleum Exploration and Development》 SCIE 2024年第3期548-562,共15页
Based on new data from cores,drilling and logging,combined with extensive rock and mineral testing analysis,a systematic analysis is conducted on the characteristics,diagenesis types,genesis and controlling factors of... Based on new data from cores,drilling and logging,combined with extensive rock and mineral testing analysis,a systematic analysis is conducted on the characteristics,diagenesis types,genesis and controlling factors of deep to ultra-deep abnormally high porosity clastic rock reservoirs in the Oligocene Linhe Formation in the Hetao Basin.The reservoir space of the deep to ultra-deep clastic rock reservoirs in the Linhe Formation is mainly primary pores,and the coupling of three favorable diagenetic elements,namely the rock fabric with strong compaction resistance,weak thermal compaction diagenetic dynamic field,and diagenetic environment with weak fluid compaction-weak cementation,is conducive to the preservation of primary pores.The Linhe Formation clastic rocks have a superior preexisting material composition,with an average total content of 90%for quartz,feldspar,and rigid rock fragments,and strong resistance to compaction.The geothermal gradient in Linhe Depression in the range of(2.0–2.6)°C/100 m is low,and together with the burial history of long-term shallow burial and late rapid deep burial,it forms a weak thermal compaction diagenetic dynamic field environment.The diagenetic environment of the saline lake basin is characterized by weak fluid compaction.At the same time,the paleosalinity has zoning characteristics,and weak cementation in low salinity areas is conducive to the preservation of primary pores.The hydrodynamic conditions of sedimentation,salinity differentiation of ancient water in saline lake basins,and sand body thickness jointly control the distribution of high-quality reservoirs in the Linhe Formation. 展开更多
关键词 Hetao Basin linhe Depression Oligocene linhe Formation deep and ultra-deep abnormally high porosity reservoir genesis
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Exploration breakthrough and factors for enrichment and high-yield of hydrocarbons in ultra-deep clastic rocks in Linhe Depression,Hetao Basin,NW China
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作者 WU Xi SHI Yuanpeng +7 位作者 CHEN Shuguang WU Han CAI Jun DAN Weining LIU Xiheng WANG Xiaokun ZHANG Ximeng ZHANG Jianli 《Petroleum Exploration and Development》 SCIE 2024年第5期1109-1121,共13页
Based on drilling and logging data,as well as geological experiments,the geological characteristics and factors controlling high-yield and enrichment of hydrocarbons in ultra-deep clastic rocks in the Linhe Depression... Based on drilling and logging data,as well as geological experiments,the geological characteristics and factors controlling high-yield and enrichment of hydrocarbons in ultra-deep clastic rocks in the Linhe Depression,Hetao Basin,are studied.The results are obtained in four aspects.First,the inland saline lacustrine high-quality source rocks developed in the Paleogene in the Linhe Depression have the characteristics of early maturity,early expulsion,high hydrocarbon yield,and continuous and efficient hydrocarbon generation,providing an important resource basis for the formation of ultra-high pressure and high-yield reservoirs.Second,the weak compaction,early charging,and weak cementation for pore-preserving,together with the ultra-high pressure for pore-preserving and fracture expansion to improve the permeability,leads to the development of high-quality reservoirs with medium porosity(greater than 15%)and medium permeability(up to 226×10^(-3)μm^(2))in the ultra-deep strata(deeper than 6500 m),which represents a greatly expanded space for oil and gas exploration.Third,the Linhe Formation adjacent to the trough exhibits a low net-to-gross(NTG)and good reservoir-caprock assemblage,and it is overlaid by very thick high-quality mudstone caprock,which are conducive to the continuous and efficient hydrocarbon generation and pressurization and the formation of ultra-high pressure oil and gas reservoirs.Fourth,the most favorable targets for ultra-deep exploration are the zones adjacent to the hydrocarbon generating center of the Paleogene Linhe Formation and with good tectonic setting and structural traps,mainly including the Xinglong faulted structural zone and the Nalinhu faulted buried-hill zone.The significant breakthrough of ultra-deep oil and gas exploration in the Linhe Depression reveals the good potential of ultra-deep clastic rocks in this area,and provides valuable reference for oil and gas exploration of ultra-deep clastic rocks in other areas. 展开更多
关键词 Hetao Basin linhe Depression ultra-deep strata linhe Formation Well Hetan101 enrichment factor
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The Origins of the Arc-Shaped Langshan Uplift and Linhe Trench
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作者 Yi Ding Yunxia Wu Zheng Hou 《Open Journal of Geology》 CAS 2024年第1期117-125,共9页
In the northern part of the Ordos Basin, there is a 325 km long arc-shaped Langshan uplift and a 15 km-deep Linhe Trench in front of Langshan, which are rare geological phenomena for which origins no one has explained... In the northern part of the Ordos Basin, there is a 325 km long arc-shaped Langshan uplift and a 15 km-deep Linhe Trench in front of Langshan, which are rare geological phenomena for which origins no one has explained. This article comprehensively analyzes the research achievements over the past 40 years of geology, geomorphology, seismic exploration, paleogeography, and oil and gas exploration in the Ordos Basin and Langshan. It recognizes that the northern part of the Ordos Basin experienced a meteorite impact in the Late Cretaceous period. The impact pushed the block northwest ward, subducting after colliding with igneous rocks in the north. This sudden event formed a clear arc-shaped mountain zone in the north and a wedge-shaped trench in front of the mountain. The chaotic layers, prolonged and continuous faults, and numerous thrust layers in the Langshan, a negative anomaly area in the center of the northern Ordos, abnormal orientation of crystalline basement structures in the north of Ordos, Moho uplift, and distribution of meteorite fragments in the northwest of Langshan, all of these geological phenomena support the occurrence of the meteorite impact event, forming the arc-shaped Langshan and the Trench. 展开更多
关键词 Meteorite Craters linhe ORDOS Arc-Shaped Langshan TRENCH
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Petroleum geological features and hydrocarbon enrichment of Linhe Depression in Hetao Basin, NW China
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作者 ZHANG Ruifeng HE Haiqing +8 位作者 ZHU Qingzhong CHEN Shuguang LIU Xiheng DAN Weining HU Yanxu SHI Yulei ZHANG Yufei YU Haijun ZHANG Ximeng 《Petroleum Exploration and Development》 SCIE 2023年第4期798-811,共14页
Based on paleogeomorphology, drilling and seismic data, this paper systematically studies the structural and sedimentary evolution, source rock characteristics, reservoir characteristics and formation mechanism, hydro... Based on paleogeomorphology, drilling and seismic data, this paper systematically studies the structural and sedimentary evolution, source rock characteristics, reservoir characteristics and formation mechanism, hydrocarbon accumulation model and enrichment law in the Linhe Depression of the Hetao Basin, NW China. The Hetao Basin mainly experienced three stages of evolution, namely, weak extensional fault depression, strong extensional fault depression and strike-slip transformation, giving rise to four positive structural belts(Jilantai, Shabu, Nalinhu and Xinglong), which are favorable areas for oil and gas accumulation. The two main saline lacustrine source rocks, Lower Cretaceous Guyang Formation and Oligocene Linhe Formation, are characterized by high sulfur content, rich algae, early maturity, early expulsion, and wide oil generation window. The large structural transition belt in the intermountain area around the Hetao Basin controls the formation of large-scale braided river delta deposits, which are characterized by high quartz content(50%-76%), long-term shallow burial and weak compaction, low cement content, and good reservoir properties in delta front sandbody. The burial depth of the effective Paleogene reservoirs is predicted to reach 8000 m. Three hydrocarbon accumulation models, nose-uplift near sag, buried hill surrounding sag, fault nose near source rock, are constructed. The law of hydrocarbon accumulation in the Linhe Depression is finally clarified as follows: near-source around the depression is the foundation, high-quality thick reservoir is the premise, good tectonic setting and trap conditions are the key. 展开更多
关键词 Hetao Basin linhe Depression Cretaceous Guyang Formation Paleogene linhe Formation Jilantai Oilfield Bayan Oilfield hydrocarbon enrichment law
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Linhe Block in Ordos Basin
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《China Oil & Gas》 CAS 1996年第4期242-243,共2页
LinheBlockinOrdosBasinLinheBlockislocatedinthewestpartofInnerMongoliaAutonomousregion.TheYinshanMountainsist... LinheBlockinOrdosBasinLinheBlockislocatedinthewestpartofInnerMongoliaAutonomousregion.TheYinshanMountainsisthenorthwestandthe... 展开更多
关键词 linhe Block in Ordos Basin
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Lateral erosion/accretion area and shrinkage rate of the Linhe reach braided channel of the Yellow River between 1977 and 2014 被引量:1
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作者 王随继 梅艳国 《Journal of Geographical Sciences》 SCIE CSCD 2016年第11期1579-1592,共14页
Quantitative studies on river channel lateral erosion/accretion area changes over time can reveal the characteristics of channel evolution. Taking the 213-km-long Linhe reach braided channel of the Yellow River as an ... Quantitative studies on river channel lateral erosion/accretion area changes over time can reveal the characteristics of channel evolution. Taking the 213-km-long Linhe reach braided channel of the Yellow River as an example, area changes in channel bank ero- sion/accretion in four sub-reaches (S1, S2, S3 and S4) over 19 different periods were evalu- ated on the basis of remote sensing images captured since 1977. Mean channel shrinkage rate for the whole river reach was also obtained. Results show that the left and right banks of the Linhe reach were dominated by lateral net accretion between 1977 and 2014. The channel area of this section of the Yellow River was characterized by reduction between 1977 and 2001, while periods of alternate erosion and accretion occurred subsequent to 2001. Mean channel shrinkage rate in the Linhe reach braided channel was 6.15 km2/yr between 1977 and 2014, while the most remarkable changes in channel planform occurred in the 1990s. Compared to 1995, channel length and sinuosity increased by 5.8% and 6.6% by 2000, while channel area and mean width decreased by 39.4% and 42.8%, respectively. Significant changes in channel planform and shrinkage of the Linhe reach occurred in the 1990s, mainly as a result of the joint-operation of the Longyangxia and Liujiaxia reservoirs since 1986, which caused substantial reductions in runoff and sediment flux during the annual flooding season. In addition, bank erosion/accretion in the four sub-reaches was affected by the physical properties of local banks, engineering emplaced to protect channel banks, and hydrodynamic differences. However, since the implementation of integrated river manage- ment measures from 2000 onwards, these changes have been significantly mitigated and the health of the Linhe reach braided channel of the Yellow River has been restored. 展开更多
关键词 channel planform geometry river bank erosion-accretion variation channel shrinkage linhe reach braided channel Yellow River
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Li-N-H储氢材料的高能球磨制备工艺研究 被引量:2
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作者 刘述丽 刘明明 +1 位作者 张轲 鲁捷 《沈阳师范大学学报(自然科学版)》 CAS 2011年第1期86-90,共5页
氢是一种理想的能源载体,被认为是未来人类社会最为洁净的能源。储氢材料是氢能利用的关键技术之一。碱金属氨基化物作为M-N-H储氢材料的基本组成物质,其合成工艺非常重要。采用机械合金化法研究氨基锂的合成工艺并对其进行了表征,结果... 氢是一种理想的能源载体,被认为是未来人类社会最为洁净的能源。储氢材料是氢能利用的关键技术之一。碱金属氨基化物作为M-N-H储氢材料的基本组成物质,其合成工艺非常重要。采用机械合金化法研究氨基锂的合成工艺并对其进行了表征,结果表明,增加球磨时球磨罐内氨气压力即反应压力和球磨时间即反应时间均有助于提高氨基锂的相对纯度;当氨基锂的相对纯度接近98%时,再增加球磨时间和球磨罐内氨气压力,合成产物氨基锂相对纯度变化不大。最后得到了高能球磨法制备高纯氨基锂的最佳反应工艺,并对最佳工艺制备的氨基锂采用XRD和红外光谱进行了表征。 展开更多
关键词 LiNH2 Metal-N-H系储氢材料 机械合金化 制备工艺
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机械球磨合成LiNH_2及LiNH_2+LiH的放氢性能 被引量:1
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作者 罗永春 李宗厚 +2 位作者 阎汝煦 毛松科 康龙 《兰州理工大学学报》 CAS 北大核心 2007年第5期1-5,共5页
以LiH为初始原料,在室温下用LiH与氨气进行机械球磨原位化学合成LiNH2.将合成产物LiNH2与LiH按摩尔比1∶1球磨混合和改性,通过恒温放氢性能测试和TG及DSC热分析方法分析机械球磨改性后LiNH2+LiH储氢材料体系的放氢规律;用X-射线衍射和R... 以LiH为初始原料,在室温下用LiH与氨气进行机械球磨原位化学合成LiNH2.将合成产物LiNH2与LiH按摩尔比1∶1球磨混合和改性,通过恒温放氢性能测试和TG及DSC热分析方法分析机械球磨改性后LiNH2+LiH储氢材料体系的放氢规律;用X-射线衍射和Rietveld全谱拟合方法分析合成产物和放氢后固体产物.研究表明,球磨改性后的LiNH2+LiH试样在230℃即开始放氢,在230~340℃放氢迅速,放氢过程属于LiNH2与LiH直接反应放氢;经吸放氢循环的LiNH2+LiH从320℃开始放氢,在340~440℃放氢迅速,放氢时LiNH2首先分解出氨气,氨气与LiH发生反应生成氢气析出. 展开更多
关键词 储氢材料 LiNH2 LIH 放氢性能 循环稳定性 热分析
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Mg、Nb掺杂LiNH_2体系解氢性能的机理研究 被引量:1
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作者 袁江 周惦武 +1 位作者 陈益林 侯德政 《材料导报》 EI CAS CSCD 北大核心 2011年第6期87-89,96,共4页
采用基于密度泛函理论"总体能量赝势平面波方法"的CASTEP总能计算软件包,通过LiNH2晶胞将Li置换成Mg和Nb及其移走H所需能量及几何、电子结构、负合金形成热的计算,发现添加Mg和Nb使LiNH2体系负合金形成热减少,表明体系相结构... 采用基于密度泛函理论"总体能量赝势平面波方法"的CASTEP总能计算软件包,通过LiNH2晶胞将Li置换成Mg和Nb及其移走H所需能量及几何、电子结构、负合金形成热的计算,发现添加Mg和Nb使LiNH2体系负合金形成热减少,表明体系相结构稳定性变差,预示着解氢能力得到改善。通过电子态密度(DOS)与电子密度的进一步分析发现,添加Mg和Nb提高LiNH2解氢能力的主要原因在于Mg和Nb与其周围的H相互作用不明显,而使NH之间的成键作用减弱,从而提高了LiNH2体系的解氢能力。 展开更多
关键词 Mg NB LiNH2 解氢性能 形成热 电子结构
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掺杂V对LiNH_2解氢性能的第一原理计算 被引量:1
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作者 袁江 宋新华 +1 位作者 卢端敏 候德政 《材料导报》 EI CAS CSCD 北大核心 2013年第20期156-160,共5页
采用基于密度泛函理论的第一性原理赝势平面波方法,研究了V元素掺杂对LiNH2的电子结构和解氢性能的影响。计算结果显示,V元素掺杂LiNH2晶体模型的负合金形成热减少,LiNH2体系结构的稳定性减弱,合金化增强了体系的解氢能力。Mulliken集... 采用基于密度泛函理论的第一性原理赝势平面波方法,研究了V元素掺杂对LiNH2的电子结构和解氢性能的影响。计算结果显示,V元素掺杂LiNH2晶体模型的负合金形成热减少,LiNH2体系结构的稳定性减弱,合金化增强了体系的解氢能力。Mulliken集居数、电子态密度与电子密度的进一步分析发现:掺杂V以后,通过电荷补偿,N与H之间离子性相互作用增强,共价性相互作用减弱;费米能级(EF)处键峰值增大,能隙ΔEH-L变窄,LiNH2的解氢能力提高。 展开更多
关键词 赝势平面波 LiNH2 合金形成热 电子结构 解氢性能
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2LiNH_2/MgH_2+5%M(M=0,AlCl_3,MgCl_2,TiCl_3)合金的制备与储氢性能 被引量:1
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作者 黄显吞 卿培林 覃昌生 《有色金属(冶炼部分)》 CAS 北大核心 2016年第4期58-62,共5页
在氢气保护下,通过机械合金化制备2LiNH_2/MgH_2+5%M(M=0,AlCl_3,MgCl_2,TiCl_3)复合材料,研究添加金属卤化物对2LiNH_2/MgH_2复合材料相结构及储氢性能的影响。结果表明,复合材料的相结构主要由MgH_2和LiNH_2组成,且添加MgCl_2和TiCl_... 在氢气保护下,通过机械合金化制备2LiNH_2/MgH_2+5%M(M=0,AlCl_3,MgCl_2,TiCl_3)复合材料,研究添加金属卤化物对2LiNH_2/MgH_2复合材料相结构及储氢性能的影响。结果表明,复合材料的相结构主要由MgH_2和LiNH_2组成,且添加MgCl_2和TiCl_3后复合材料的粒度相对较小;2LiNH_2/MgH_2复合材料在添加金属卤化物后表观活化能增大,但在相同的温度下吸氢速率明显增大,并在升温速率为8K/min时添加这些金属卤化物后都能使复合材料的氢化反应温度降低。 展开更多
关键词 2LiNH2/MgH2 储氢合金 制备 金属卤化物 表观活化能
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Co、Ni对LiNH_2体系解氢性能影响的第一原理计算
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作者 陈益林 袁江 +2 位作者 周惦武 夏罗生 韦肖飞 《材料导报》 EI CAS CSCD 北大核心 2013年第6期128-131,共4页
采用基于密度泛函理论的第一原理赝势平面波方法,计算了Co和Ni对LiNH2体系的晶体、电子结构及解氢性能的影响。负合金形成热与H原子解离能的计算结果表明:金属元素Co、Ni在LiNH2中少量置换固溶时,体系结构稳定性发生变化,合金化增强了... 采用基于密度泛函理论的第一原理赝势平面波方法,计算了Co和Ni对LiNH2体系的晶体、电子结构及解氢性能的影响。负合金形成热与H原子解离能的计算结果表明:金属元素Co、Ni在LiNH2中少量置换固溶时,体系结构稳定性发生变化,合金化增强了体系的解氢能力,其中Ni提高LiNH2体系解氢效果较好。电子态密度(DOS)与电子密度分析结果表明:合金化提高LiNH2解氢能力的主要原因是合金化元素Co、Ni导致LiNH2体系Fermi能级附近能隙值发生变化以及Li与N-H之间的成键作用减弱。 展开更多
关键词 LiNH2 形成热 电子结构
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稀土元素M(M=La,Ce,Pr)掺杂对LiNH2解氢性能的影响
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作者 袁江 周惦武 韦肖飞 《热加工工艺》 CSCD 北大核心 2013年第10期55-59,共5页
采用基于密度泛函理论的第一性原理赝势平面波方法,研究了稀土元素M(M=La,Ce,Pr)对LiNH2解氢性能的影响。计算了合金形成热、H原子解离能和电子态密度,分析了结构稳定性。结果表明:稀土元素M替代LiNH2中部分Li时,费米能级附近能隙ΔEH-... 采用基于密度泛函理论的第一性原理赝势平面波方法,研究了稀土元素M(M=La,Ce,Pr)对LiNH2解氢性能的影响。计算了合金形成热、H原子解离能和电子态密度,分析了结构稳定性。结果表明:稀土元素M替代LiNH2中部分Li时,费米能级附近能隙ΔEH-L变窄,使得N-H键间共价键特性减弱,系统结构稳定性降低,提高了LiNH2的解氢能力。 展开更多
关键词 LiNH2 合金形成热 电子结构 解氢性能
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LiAlH_4/LiNH_2复合材料的储氢特性及其机理研究 被引量:2
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作者 贝雅耀 王新华 +3 位作者 潘洪革 陈立新 李寿权 葛红卫 《西安交通大学学报》 EI CAS CSCD 北大核心 2008年第5期643-646,共4页
为改善金属配位氢化物及金属氮氢化物的储氢性能,采用球磨法制备了LiAlH4/LiNH2复合材料,并运用差示扫描量热法和热重等测试方法对球磨样品的储氢性能进行了表征.实验结果表明,LiAlH4/LiNH2复合材料在球磨过程中体系的放氢量(质量分数)... 为改善金属配位氢化物及金属氮氢化物的储氢性能,采用球磨法制备了LiAlH4/LiNH2复合材料,并运用差示扫描量热法和热重等测试方法对球磨样品的储氢性能进行了表征.实验结果表明,LiAlH4/LiNH2复合材料在球磨过程中体系的放氢量(质量分数)达2.6%以上,加热至400℃时体系的总放氢量达到7%.对LiAlH4/LiNH2复合体系的反应机理进行了初步探讨,认为LiAlH4/LiNH2摩尔比对体系放氢性能和反应机理有较大影响.同时还研究了过渡金属Ti对反应体系的催化作用,结果表明催化剂Ti的添加量(摩尔分数)在3%至5%的范围内对体系性能改善作用较好. 展开更多
关键词 LiAlH4 LiNH2 储氢性能
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Li3N-LiNH2体系的循环放氢性能
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作者 肖琪 陈志 +1 位作者 赵前永 杨化滨 《无机化学学报》 SCIE CAS CSCD 北大核心 2013年第2期237-242,共6页
以等物质的量比的Li3N和LiNH2为起始原料,采用高能球磨法制得了Li-N-H体系,并研究了该体系循环放氢性能衰减的主要原因。XRD及FTIR结果表明,Li3N-LiNH2体系经首周吸氢后转变为LiNH2与LiH,在之后的吸放氢循环中,可逆的吸放氢过程发生在Li... 以等物质的量比的Li3N和LiNH2为起始原料,采用高能球磨法制得了Li-N-H体系,并研究了该体系循环放氢性能衰减的主要原因。XRD及FTIR结果表明,Li3N-LiNH2体系经首周吸氢后转变为LiNH2与LiH,在之后的吸放氢循环中,可逆的吸放氢过程发生在LiNH2与Li2NH之间相的转变。放氢动力学结果表明,Li3N-LiNH2体系在280℃下首周放氢量达5.6wt%,100 min内完成总放氢量的86%。但在循环3周后,100 min内的放氢量衰减至初始的36%。SEM及BET结果表明,放氢量的衰减主要是由于样品的烧结所致,但可通过再次球磨使其循环放氢性能恢复。 展开更多
关键词 Li3N LiNH2 球磨法 循环放氢性能 衰减原因
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LiNH2晶体结构和电子结构的第一性原理研究
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作者 于大龙 陈玉红 《甘肃科学学报》 2009年第4期39-41,共3页
采用基于密度泛函理论的赝势——平面波方法,应用LDA的CA-PZ泛函和GGA的PBE、RPBE和PW91泛函对LiNH2晶体结构进行优化,计算电子结构.结果表明,GGA-PW91泛函更适于描述LiNH2晶体的结构和性质.LiNH2晶体为四面体结构,空间群I-4,晶格常数a=... 采用基于密度泛函理论的赝势——平面波方法,应用LDA的CA-PZ泛函和GGA的PBE、RPBE和PW91泛函对LiNH2晶体结构进行优化,计算电子结构.结果表明,GGA-PW91泛函更适于描述LiNH2晶体的结构和性质.LiNH2晶体为四面体结构,空间群I-4,晶格常数a=b=0.501 9 nm,c=1.034 9 nm,N-H键长为0.103 1 nm,H-N-H键角为103°.电子态密度和电子局域密度分析表明,N-H键呈明显的共价键特性,Li和N-H之间为离子键相互作用. 展开更多
关键词 第一性原理 晶体结构 电子结构 储氢材料 LiNH2
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The role of vacancy,impurity,impurity-vacancy complex in the kinetics of LiNH_2 complex hydrides:a first-principles study
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作者 刘贵立 张国英 +1 位作者 张辉 朱圣龙 《Chinese Physics B》 SCIE EI CAS CSCD 2011年第3期519-524,共6页
This paper studies first-principles plane-wave pseudopotential based on density functional theory of hydrogen vacancy, metal impurity, impurity vacancy complex in LiNH2, a promising material for hydrogen storage. It f... This paper studies first-principles plane-wave pseudopotential based on density functional theory of hydrogen vacancy, metal impurity, impurity vacancy complex in LiNH2, a promising material for hydrogen storage. It finds easy formation of H vacancy in the form of impurity-vacancy complex, and the rate-limiting step to the H diffusion. Based on the analysis of the density of states, it finds that the improvement of the dehydrogenating kinetics of LiNH2 by Ti catalysts and Mg substitution is due to the weak bonding of N-H and the new system metal-like, which makes H atom diffuse easily. The mulliken overlap population analysis shows that H vacancy leads to the H local diffusion, whereas impurity-vacancy complexes result from H nonlocal diffusion, which plays a dominant role in the process of dehydrogenation reaction of LiNH2. 展开更多
关键词 LiNH2 first-principles calculation impurity-vacancy complexes dehydrogenating properties
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A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH_2 through adding Ti catalysts
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作者 张辉 刘贵立 +3 位作者 戚克振 张国英 肖明珠 朱圣龙 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第4期455-460,共6页
Experiments on a ball milled mixture with a 1:1 molar ratio of LiNH2 and LiH with a small amount (1 mol %) of Ti^nano, TICl3 and TiO2^nano have revealed a superior catalytic effect on Li N H hydrogen storage materi... Experiments on a ball milled mixture with a 1:1 molar ratio of LiNH2 and LiH with a small amount (1 mol %) of Ti^nano, TICl3 and TiO2^nano have revealed a superior catalytic effect on Li N H hydrogen storage materials. In the x-ray diffraction profiles, no trace of Ti^nano, TICl3 and TiO2^nano was found in these doped composites, by which we deduced that Ti atoms enter LiNH2 by partial element substitution. A first-principles plane-wave pseudopotential method based on density functional theory has been used to investigate the catalytic effects of Ti catalysts on the dehydrogenating properties of LiNH2 system. The results show that Ti substitution can reduce the dehydrogenation reaction activation energy of LiNH2 and improve the dehydrogenating properties of LiNH2. Based on the analysis of the density of states and overlap populations for LiNH2 before and after Ti substitution, it was found that the stability of the system of LiNH2 is reduced, which originates from the increase of the valence electrons at the Fermi level (EF) and the decrease of the highest occupied molecular orbital (HOMO) lowest unoccupied molecular orbital (LUMO) gap (△EH-L) near EF. The catalytic effect of Ti on the dehydrogenating kinetics of LiNH2 may be attributed to the reduction of average populations between N-H per unit bond length (nm-1), which leads to the reduction of the chemical bond strength of NH. 展开更多
关键词 LiNH2 first-principles calculation dehydrogenating properties Ti catalytic mechanism
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LiNH_2-X(X=Mg,Al,Ti,Nb)体系解氢性能的第一原理计算 被引量:9
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作者 袁江 周惦武 +1 位作者 彭平 侯德政 《化学学报》 SCIE CAS CSCD 北大核心 2011年第14期1715-1720,共6页
采用基于密度泛函理论的第一原理赝势平面波方法,计算了LiNH2-X(X=Mg,Al,Ti,Nb)体系的晶体与电子结构及稳定性能.负合金形成热与H原子解离能的计算发现:合金化元素X在LiNH2中少量置换固溶时,体系结构稳定性发生变化,合金化增强了体系的... 采用基于密度泛函理论的第一原理赝势平面波方法,计算了LiNH2-X(X=Mg,Al,Ti,Nb)体系的晶体与电子结构及稳定性能.负合金形成热与H原子解离能的计算发现:合金化元素X在LiNH2中少量置换固溶时,体系结构稳定性发生变化,合金化增强了体系的解氢能力,其中Nb提高LiNH2体系解氢效果最好,理论计算预测合金化提高体系解氢性能与他人结果一致.电子态密度(DOS)与电子密度分析发现:X(X=Mg,Al,Ti,Nb)合金化提高LiNH2解氢能力的主要原因是X导致LiNH2体系Fermi能级附近能隙值发生变化以及Li与NH之间的成键作用减弱. 展开更多
关键词 赝势平面波 LiNH2 合金形成热 电子结构
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元素替代对LiNH_2储氢材料释氢能力影响的第一性原理研究 被引量:4
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作者 张辉 戚克振 +2 位作者 张国英 吴迪 朱圣龙 《物理学报》 SCIE EI CAS CSCD 北大核心 2009年第11期8077-8082,共6页
采用第一性原理赝势平面波方法,研究了元素替代对LiNH2释氢能力影响及作用机理.计算给出了结合能、电子态密度、电荷布居,分析了结构的稳定性和原子间的成键情况.结果表明:金属Ca,Na,Al替代LiNH2部分Li时,可以使N—H键有所减弱.Mg,Al同... 采用第一性原理赝势平面波方法,研究了元素替代对LiNH2释氢能力影响及作用机理.计算给出了结合能、电子态密度、电荷布居,分析了结构的稳定性和原子间的成键情况.结果表明:金属Ca,Na,Al替代LiNH2部分Li时,可以使N—H键有所减弱.Mg,Al同时替代Li时,效果最好.在Li(Mg)NH2中,非金属元素B,C,P替代N时,C的效果最好.预测Mg,Al,C共同替代时,会得到的一种较低释氢温度的储氢材料. 展开更多
关键词 LiNH2储氢材料 密度泛函理论 元素替代行为 释氢能力
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