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咔唑类化合物在MoS_2晶体表面吸附行为的第一性原理
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作者 杨敬一 何萧 +2 位作者 周秀欢 袁佩青 徐心茹 《石油学报(石油加工)》 EI CAS CSCD 北大核心 2017年第3期515-520,共6页
基于密度泛函理论,采用VASP方法研究了咔唑类化合物(咔唑、3-甲基咔唑和1,5-二甲基咔唑)在MoS2(00-3)晶体表面的吸附行为,考察引起其吸附能差异的原因。结果表明,咔唑类化合物在MoS2晶体表面的吸附过程中为电子受体,其吸附能随MoS_2片... 基于密度泛函理论,采用VASP方法研究了咔唑类化合物(咔唑、3-甲基咔唑和1,5-二甲基咔唑)在MoS2(00-3)晶体表面的吸附行为,考察引起其吸附能差异的原因。结果表明,咔唑类化合物在MoS2晶体表面的吸附过程中为电子受体,其吸附能随MoS_2片层数的增多而减弱;由于空间位阻和电子效应的共同作用,使得咔唑类化合物在MoS2晶体表面的吸附能随着苯环上甲基取代数目的增加而变小;Bader电荷及高低占据轨道的分析表明,咔唑类化合物分子上N原子得电子多少的顺序与它们在MoS2晶体表面的吸附能大小顺序一致,吡咯环N原子上的电子流向催化剂Mo原子,同时咔唑类化合物分子的LUMO轨道接受S原子HOMO轨道的电子形成反馈键,使得咔唑类化合物在MoS2晶体表面稳定吸附。 展开更多
关键词 咔唑类化合物 MoS2晶体 吸附 密度泛函理论 bader电荷
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Ru掺杂Zr基二元氧化物的第一性原理研究 被引量:5
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作者 王鑫 王欣 +3 位作者 尹倩倩 吴波 林玮 唐电 《中国有色金属学报》 EI CAS CSCD 北大核心 2014年第5期1327-1332,共6页
采用基于密度泛函理论的投影缀加平面波方法和广义梯度近似计算了萤石相ZrO_2及掺杂Ru形成的复合氧化物的晶体结构、电子结构、内聚能以及Bader电荷。结果表明:萤石相ZrO_2和RuO_2的点阵参数与文献报道的数值基本相符。萤石相ZrO_2中掺... 采用基于密度泛函理论的投影缀加平面波方法和广义梯度近似计算了萤石相ZrO_2及掺杂Ru形成的复合氧化物的晶体结构、电子结构、内聚能以及Bader电荷。结果表明:萤石相ZrO_2和RuO_2的点阵参数与文献报道的数值基本相符。萤石相ZrO_2中掺入Ru后,体系的晶胞形状发生微小变形且晶胞体积减小;体系由直接带隙半导体转变为间接带隙半导体,带隙从3.06 eV减小至1.03 eV。对比Ru掺杂前后ZrO_2的内聚能、态密度和Bader电荷变化发现,Ru掺杂后体系的离子性增强,共价性减弱。 展开更多
关键词 (Ru0 125 Zr0 875)O2 第一性原理计算 内聚能 bader电荷布居
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UO_2不同表面的磁结构和稳定性研究 被引量:1
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作者 刘兵 戴振宏 +1 位作者 王森 徐雷 《烟台大学学报(自然科学与工程版)》 CAS 2014年第3期167-172,共6页
高温高压下,块体材料UO2存在许多缺陷,可能会沿不同的晶面解离,形成表面.本文采用基于第一性原理的LSDA+U方法,计算了铁磁和反铁磁状态下UO2(111)、(110)和(100)3种表面的结构、Bader电荷分布和磁矩等.结果显示2种磁性结构下3种表面中... 高温高压下,块体材料UO2存在许多缺陷,可能会沿不同的晶面解离,形成表面.本文采用基于第一性原理的LSDA+U方法,计算了铁磁和反铁磁状态下UO2(111)、(110)和(100)3种表面的结构、Bader电荷分布和磁矩等.结果显示2种磁性结构下3种表面中最稳定的是(111)面,最不稳定的是(100)面,原因是(100)表面U、O原子的Bader电荷布居数变小,并且表面与次表面U原子的磁矩变小,而表面O原子磁矩略微变大.最后,进一步计算了不同解离面的相对浓度在0到1 600 K温度范围内的变化,计算结果表明,UO2(111)面的相对浓度是最高的. 展开更多
关键词 UO2 表面 第一性原理 bader电荷分析 表面相对浓度
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Ta掺杂IrO_2活性氧化物电子结构的DFT分析
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作者 敬熠平 念保峰 +5 位作者 王欣 刘雪华 邱宇 周扬杰 林玮 唐电 《贵金属》 CAS CSCD 北大核心 2016年第4期15-20,共6页
Ta掺杂的Ir-Ta-O是电化学工业中具有代表意义的电极材料。采用基于密度泛函理论(DFT)的投影缀加平面波中的广义梯度近似方法,对金红石型Ir8O16和Ta掺杂的Ir7Ta1O16复合氧化物的晶体和电子结构进行计算。结果表明,Ir O_2的结构数据与文... Ta掺杂的Ir-Ta-O是电化学工业中具有代表意义的电极材料。采用基于密度泛函理论(DFT)的投影缀加平面波中的广义梯度近似方法,对金红石型Ir8O16和Ta掺杂的Ir7Ta1O16复合氧化物的晶体和电子结构进行计算。结果表明,Ir O_2的结构数据与文献报导相吻合。掺Ta的Ir7Ta1O16存在2种不同结构,二者晶体结构参数、系统总能和电子结构很接近。Ta掺杂可使Ir8O16晶胞体积增大,使体系相对稳定。掺Ta的(Ir,Ta)O2与Ir O_2类似,也体现金属的导电特性。Ta原子比Ir原子失电子能力强,掺杂后Ta原子周围的电子向O原子转移,为体系提供了更多的离子键。 展开更多
关键词 金属材料 密度泛函理论 (Ir Ta)O2 晶体结构 bader布居 电荷密度
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Theoretical investigation on radiation tolerance of M(n+1)AXn phases
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作者 殷克迪 张西通 +1 位作者 黄庆 薛建明 《Chinese Physics B》 SCIE EI CAS CSCD 2017年第6期106-113,共8页
Ternary Mn+1AXn phases with layered hexagonal structures, as candidate materials used for next-generation nuclear reactors, have shown great potential in tolerating radiation damage due to their unique combination of... Ternary Mn+1AXn phases with layered hexagonal structures, as candidate materials used for next-generation nuclear reactors, have shown great potential in tolerating radiation damage due to their unique combination of ceramic and metallic properties. However, Mn+1AXn materials behave differently in amorphization when exposed to energetic neutron and ion irradiations in experiment. We first analyze the irradiation tolerances of different Mn+1AXn(MAX) phases in terms of electronic structure, including the density of states(DOS) and charge density map. Then a new method based on the Bader analysis with the first-principle calculation is used to estimate the stabilities of MAX phases under irradiation. Our calculations show that the substitution of Cr/V/Ta/Nb by Ti and Si/Ge/Ga by Al can increase the ionicities of the bonds,thus strengthening the radiation tolerance. It is also shown that there is no obvious difference in radiation tolerance between Mn+1ACn and Mn+1ANn due to the similar charge transfer values of C and N atoms. In addition, the improved radiation tolerance from Ti3AlC2 to Ti2AlC (Ti3AlC2 and Ti2AlC have the same chemical elements), can be understood in terms of the increased Al/TiC layer ratio. Criteria based on the quantified charge transfer can be further used to explore other Mn+1AXn phases with respect to their radiation tolerance, playing a critical role in choosing appropriate MAX phases before they are subjected to irradiation in experimental test for future nuclear reactors. 展开更多
关键词 MAX phases radiation tolerance bader analysis the first principle calculation
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巴德补片与网塞修补腹股沟疝62例疗效观察
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作者 许健德 邓国荣 罗晓峰 《中外医疗》 2009年第9期39-40,共2页
目的观察巴德补片与网塞修补腹股沟疝的临床疗效。方法腹股沟疝患者62例,采用巴德修复片与网塞修复,术后观察其疗效。结果62例巴德修复片修复腹股沟疝患者,未发生复发病例;与传统术式比较,手术简单、快捷、恢复快。结论本方法手术简单... 目的观察巴德补片与网塞修补腹股沟疝的临床疗效。方法腹股沟疝患者62例,采用巴德修复片与网塞修复,术后观察其疗效。结果62例巴德修复片修复腹股沟疝患者,未发生复发病例;与传统术式比较,手术简单、快捷、恢复快。结论本方法手术简单、快捷、恢复快等特点外,据文献报到,其复发率(1%~2%)比较传统术式(10%~15%)少。 展开更多
关键词 腹股沟疝 巴德补片 修复
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Paired arcuate and modified circular keratotomy in keratoconus
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作者 Samir A Quawasmi 《World Journal of Ophthalmology》 2013年第1期1-15,共15页
AIM: To reduce astigmatism, increase corneal volume and improve visual acuity. METHODS: A retrospective, single-surgeon, singlecenter, clinic-based study of a surgical procedure on twenty-four eyes of fourteen patient... AIM: To reduce astigmatism, increase corneal volume and improve visual acuity. METHODS: A retrospective, single-surgeon, singlecenter, clinic-based study of a surgical procedure on twenty-four eyes of fourteen patients diagnosed with stage Ⅲ or stage Ⅳ keratoconus. Paired arcuate keratotomy coupled with modified circular keratotomy was performed at a single center by a single surgeon as an outpatient procedure with local anaesthetic in a minor surgery room. Modified circular keratotomy was performed 7 mm from the pupillary center with depth of incision ranging between 70% and 90% of corneal thickness. Arcuate keratotomy was performed 2.5 mm from the pupillary center with the depth of incision at 90% of corneal thickness. Angular length of the arcs ranged between 60° and 120° depending on the astigmatic power of the cornea. RESULTS: Astigmatism decreased in 87.5% of the 24 treated eyes, increased in 8.33% and did not change in 4.17%. Corneal volume increased in 91.66% of the 24 eyes and decreased in 8.34%. Visual acuity improved in 100% of the eyes; there was a mean improvement of 59% from preoperative visual acuity, 8.34% of the treated eyes reaching a visual acuity of 1.0(20/20) with correction. No complications occurred during orafter surgery. No suturing was performed and there was no rupturing at incision sites. There was statistical significance difference between pre.sph against post.sph(P = 0.001). Also between pre.cyl against post.cyl(P = 0.005), there was no significance difference between pre.axis against post.axis(P = 0.05).CONCLUSION: Paired arcuate keratotomy coupled with modified circular keratotomy should be considered as an intervention before performing keratoplasty. 展开更多
关键词 Arcuate keratotomy Circular keratotomy KERATOCONUS ASTIGMATISM KERATOTOMY bader procedure ECTASIA
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杨木纤维/聚乙烯复合材料拉伸性能微观力学模型 被引量:2
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作者 孙宏雨 吕兴聪 +3 位作者 郭垂根 王清文 袁纳新 孙理超 《复合材料学报》 EI CAS CSCD 北大核心 2021年第1期155-164,共10页
制备了不同杨木纤维含量的杨木纤维/聚乙烯复合材料,利用Hirsch模型、Kelly-Tyson模型和Bowyer-Bader模型对杨木纤维/聚乙烯复合材料的微观力学进行建模,通过对杨木纤维/聚乙烯复合材料及塑料基体的拉伸应力-应变曲线和杨木纤维长度分... 制备了不同杨木纤维含量的杨木纤维/聚乙烯复合材料,利用Hirsch模型、Kelly-Tyson模型和Bowyer-Bader模型对杨木纤维/聚乙烯复合材料的微观力学进行建模,通过对杨木纤维/聚乙烯复合材料及塑料基体的拉伸应力-应变曲线和杨木纤维长度分布的研究,计算得到杨木纤维在聚乙烯基体中的取向系数、界面剪切强度和本征抗拉强度,解释了杨木纤维/聚乙烯复合材料拉伸性能的变化规律。此外,利用微观力学模型计算得到了亚临界纤维、超临界纤维、塑料基体对杨木纤维/聚乙烯复合材料拉伸强度的贡献比例。 展开更多
关键词 微观力学 纤维含量 拉伸性能 Kelly-Tyson模型 Bowyer-bader模型
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Defect engineering for high-selection-performance of NO reduction to NH3 over CeO_(2)(111)surface:A DFT study 被引量:2
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作者 Chaozheng He Risheng Sun +5 位作者 Ling Fu Jinrong Huo Chenxu Zhao Xiuyuan Li Yan Song Sumin Wang 《Chinese Chemical Letters》 SCIE CAS CSCD 2022年第1期527-532,共6页
To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables,it is very critical to develop more efficient,controllable,and... To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables,it is very critical to develop more efficient,controllable,and highly sensitive catalytic materials.In our work,we proposed that nitric oxide(NO),as a supplement to N_(2) for the synthesis of ammonia,which is equipped with a lower barrier.And the study highlighted the potential of CeO_(2)(111)nanosheets with La doping and oxygen vacancy(OV)as a high-performance,controllable material for NO capture at the site of Vo site,and separation the process of hydrogenation.We also reported that the E_(ads) of-1.12 eV with horizontal adsorption and the Bader charge of N increasing of 0.53|e|and O increasing of 0.17|e|at the most active site of reduction-OV predicted.It is worth noting thatΔG of NORR(NO reduction reaction)shows good performance(thermodynamically spontaneous reaction)to synthesize ammonia and water at room temperature in the theoretical calculation. 展开更多
关键词 La-doping CeO_(2) bader analysis Oxygen vacancy(OV) Single atom catalysis Synergistic effect NO reduction reaction(NORR)
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