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LiFexMn1-xPO4固溶体的密度泛函理论与电化学研究(英文)
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作者 王康平 沈桃桃 +1 位作者 陈东明 王文楼 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2019年第6期687-692,I0002,I0013-I0015,共10页
本文用DFT计算方法研究了LiFexMn1-xPO4的热力学稳定性和嵌/脱锂电位.结果表明,LiFexMn1-xPO4固溶体的自由能比相分离的LiFePO4/LiMnPO4混合物略高,这两种形式可能在实际LiFexMn1-xPO4材料中共存.计算表明,LiFexMn1-xPO4固溶体的嵌/脱... 本文用DFT计算方法研究了LiFexMn1-xPO4的热力学稳定性和嵌/脱锂电位.结果表明,LiFexMn1-xPO4固溶体的自由能比相分离的LiFePO4/LiMnPO4混合物略高,这两种形式可能在实际LiFexMn1-xPO4材料中共存.计算表明,LiFexMn1-xPO4固溶体的嵌/脱锂电位随锰/铁比以及过渡金属离子的空间排列而变化,并用计算结果解释了放电曲线的形状.采用固相反应法合成了LiFexMn1-xPO4材料并研究了其电化学性质,实验中观察到附加的放电平台,其出现可能与LiFexMn1-xPO4固溶体的存在有关. 展开更多
关键词 LiFexMn1-xPO4 固溶体 密度泛函理论计算 固相合成 电化学性能
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DFT Study on the Structure and Racemization Mechanism of 1,1 '- Bina phthalene-8,8 '-diol 被引量:1
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作者 Liang-guo Da Tong-tong Lu +2 位作者 Mei Xiang Tian-jing He dong-ming chen 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2008年第4期367-375,共9页
密度功能的理论(DFT ) 被使用学习扎根的州的几何学和 1,1'-binaphthalene-8,8'-diol 的异构化过程。三异构体,作为 ISO1, ISO2,和 ISO3 表示了,被发现,由 OH 组,和每 OH-orientational 异构体的不同取向区分了有 R-enant... 密度功能的理论(DFT ) 被使用学习扎根的州的几何学和 1,1'-binaphthalene-8,8'-diol 的异构化过程。三异构体,作为 ISO1, ISO2,和 ISO3 表示了,被发现,由 OH 组,和每 OH-orientational 异构体的不同取向区分了有 R-enantiomer 和 S-enantiomer。这些异构体的 conformational 稳定性被关于 ring-to-ring 扭转追踪精力变化调查。在三 OH-orientational S 异构体之间的互变现象被发现由于将近自由的旋转有相当低的障碍哦在 O-C 附近的组挑选契约。ISO1 和 ISO2 的 S-R enantiomerization 能在 C1 C1' 单个契约附近通过戒指戒指扭转发生,以反旋转方式或以 syn 旋转方式。反线路的障碍是比由 87.95 和 75.04 kJ/mol 的相应 syn 线路的那些低的。为 ISO3 的 S-R enantiomerization,仅仅反线路被发现。为 ISO1, ISO2,和 ISO3 的反线路 enantiomerizations 的障碍分别地是 119.61, 120.43,和 121.59 kJ/mol。经由三条反 enantiomerization 线路的平行反应机制为 1,1'-binaphthalene-8,8'-diol 的 racemization 被建议。 展开更多
关键词 DFT研究 外消旋作用 化合物 化学分析
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Formation of Square-Shaped Waves in the Biscay Bay
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作者 李欣 许文昊 +2 位作者 陈栋铭 曹利克 杨战营 《Chinese Physics Letters》 SCIE CAS CSCD 2019年第9期14-17,共4页
Recently,a report from Elite Readers suggested that a strange phenomenon of ’square-shaped waves’ had occurred at the beaches of the Isle of Rhe in the Bay of Biscay.Based on the hydrological and geological data of ... Recently,a report from Elite Readers suggested that a strange phenomenon of ’square-shaped waves’ had occurred at the beaches of the Isle of Rhe in the Bay of Biscay.Based on the hydrological and geological data of the Bay of Biscay,we find that the special phenomenon is closely related to a solitary wave that can be described by the shallow water wave equation.We discuss the formation mechanisms of the square-shaped waves by the Kadomtsev-Petviashvili equation.The combination of exact solutions and actual condition provides the simulated initial state.We then reproduce a square-shaped structure by a numerical method and obtain the result consistent with the observed picture from media.Our work enriches public understanding of strange water waves and has great significance for tourism development and shipping transportation. 展开更多
关键词 FOURIER Formation of Square-Shaped WAVES in the Biscay BAY
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Tensile properties and fracture reliability of a glass-coated Co-based amorphous microwire
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作者 Xiao-dong Wang Huan Wang +5 位作者 Hong-xian Shen Fa-xiang Qin Da-wei Xing Jing-shun Liu dong-ming chen Jian-fei Sun 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2014年第6期583-588,共6页
Co68.15Fe4.35Si12.25B15.25 (at%) amorphous microwires with a smooth surface and a circular cross-section were fabricated by the glass-coated melt spinning method. Their mechanical properties were evaluated through t... Co68.15Fe4.35Si12.25B15.25 (at%) amorphous microwires with a smooth surface and a circular cross-section were fabricated by the glass-coated melt spinning method. Their mechanical properties were evaluated through tensile tests of the glass-coated amorphous mi-crowires, and their fracture reliability was estimated using two-and three-parameter Weibull analysis. X-ray diffraction and transmission electron microscopy results showed that these glass-coated Co-based microwires were mostly amorphous. The coated Co-based microwires exhibit a tensile strength of 1145 to 2457 MPa, with a mean value of 1727 MPa and a variance of 445 MPa. Weibull statistical analysis showed that the tensile two-parameter Weibull modulus of the amorphous microwires is 4.16 and the three-parameter Weibull modulus is 1.61 with a threshold value as high as 942 MPa. These results indicate that the fabricated microwires exhibit good tensile properties and fracture reliability, and thus appear to be good candidates for electronics reliability engineering applications. 展开更多
关键词 cobalt alloys amorphous alloys GLASS FRACTURE tensile testing
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Theoretical Study on Mechanism of Reaction of OH with HO2NO2
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作者 Yan Tian Tian-jing He +2 位作者 Li He Fan-chen Liu dong-ming chen 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2008年第1期32-38,共7页
HO2NO2 的反应(peroxynitric 酸, PNA ) 与哦被混合密度学习功能的 B3LYP 和 CBS-QB3 方法。基于计算势能表面,五条反应隧道, H2O+NO2+O2, HOOH+NO3, NO2+HO3H, HO2+HONO2 和 HO2+HOONO,详细被检验。主要反应隧道是 PNA+OHM1TS1H... HO2NO2 的反应(peroxynitric 酸, PNA ) 与哦被混合密度学习功能的 B3LYP 和 CBS-QB3 方法。基于计算势能表面,五条反应隧道, H2O+NO2+O2, HOOH+NO3, NO2+HO3H, HO2+HONO2 和 HO2+HOONO,详细被检验。主要反应隧道是 PNA+OHM1TS1H2O+NO2+O2。拿平衡前近似并且使用 CBS-QB3 精力,这条隧道的理论率常数作为 1.13 展开更多
关键词 过氧硝酸 从头算 速率常数 反应机理 羟基
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DFT Study on the Intermolecular Substrate-mediated Interaction Energy in the Self-assembly of Alkanethiols on Silver
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作者 Rong Xie Tian-jing He +2 位作者 Li He dong-ming chen Fan-chen Liu 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2006年第5期406-410,共5页
B3LYP/LanL <SUB>1</SUB > MB 和 B3LYP/LanL <SUB>2</SUB > 为与为 S, C 和 H 原子的 6-31G (d) 基础集合一起的 Ag 原子的 DZ 方法被用来优化几何学并且计算精力为(SCH <SUB>3</SUB>)<SUB &g... B3LYP/LanL <SUB>1</SUB > MB 和 B3LYP/LanL <SUB>2</SUB > 为与为 S, C 和 H 原子的 6-31G (d) 基础集合一起的 Ag 原子的 DZ 方法被用来优化几何学并且计算精力为(SCH <SUB>3</SUB>)<SUB > m </SUB > Ag <SUB>20</SUB>(m=1-4 ) 分别地。一个单个分子的吸附精力(SCH <SUB>3</SUB>)<SUB > Ag <SUB>20</SUB> 和分子间的调停底层的相互作用精力上的 m </SUB>(m=1-4 ) 被评估。结果表明在单个分子的吸附精力和调停底层的分子间的相互作用精力之间有一种比例的关系。结果品质上证明为精力由我们以前建议了的调停底层的相互作用的半实验的表示与密度的结果一致功能的理论。 展开更多
关键词 分子间作用力 自组织单分子层 DFT方法 烷烃硫醇
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Theoretical Study on Resonance Raman Spectra of Tetraoxaporphyrin Dication by TDDFT Calculation
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作者 Guo-bing Wang Hui-qing Zhao +2 位作者 Zhen-lin Zhang Wen-lou Wang dong-ming chen 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2015年第5期-,共9页
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A novel Ce_(0.485)Zr_(0.485)Y_(0.03)O_(2) composite oxide with surface doping of Y and its application in Pd-only three-way catalyst
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作者 Zheng Zhao Wei-Xin Zhao +6 位作者 Yong-Qi Zhang Mei-Sheng Cui Yong-Ke Hou dong-ming chen Juan-Yu Yang Zong-Yu Feng Xiao-Wei Huang 《Rare Metals》 SCIE EI CAS CSCD 2024年第2期749-757,共9页
The ceria-zirconia compound oxide-supported noble metal Pd(Pd@CZ)is widely used in three-way catalyst.Moreover,the surface structure of CZ plays an important role in catalytic activity of Pd.However,how to regulate th... The ceria-zirconia compound oxide-supported noble metal Pd(Pd@CZ)is widely used in three-way catalyst.Moreover,the surface structure of CZ plays an important role in catalytic activity of Pd.However,how to regulate the surface structure of CZ and clarify the structure–activity relationship is still a challenge.In this paper,a strategy is proposed to develop high activity Pd@CZ nanocatalysts by tuning Y doping sites in CZ.The precipitate-deposition method is developed to prepare the novel Ce_(0.485)Zr_(0.485)Y_(0.03)O_(2) composite with surface doping of Y(CZ-Y-S).In addition,the Pd@CZ-Y-S(Pd supported on CZ-Y-S)exhibits superior catalytic activity for HC,CO,and NO oxide,wherein,for CO and C_(3)H_(6) oxidation,the low-temperature activity of Pd@CZ-Y-S is still 20%higher than that of Pd@CZ-Y-B(Y bulk doping)and commercial Pd@CZ after 1000℃/4 h aging.The effect mechanism is further studied by density functional theory(DFT)calculation.Compared with Pd@CZ-Y-B,Pd@CZ-Y-S shows the lower CO oxide reaction energy barriers due to the weaker adsorption strength of O2.The Y surface doping strategy could provide valuable insights for the development of highly efficient Pd@CZ catalyst with extensive applications. 展开更多
关键词 Rare earth Ceria-zirconia-supported Pd Surface doping Experiment and theory Catalytic application
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