期刊文献+
共找到2篇文章
< 1 >
每页显示 20 50 100
金属主链高分子的量子化学计算
1
作者 张义锋 曾凯雯 +2 位作者 杨依蓓 唐伟强 彭慧胜 《高分子学报》 SCIE CAS CSCD 北大核心 2023年第4期413-417,共5页
金属主链高分子是一类完全以金属原子作为主链的新材料,在光电、传感、电化学储能等领域都具有重要的应用前景.但是,如何获得具有较高分子量的金属主链高分子,仍然是一个挑战.本文通过密度泛函理论计算方法,对镍金属主链高分子进行了结... 金属主链高分子是一类完全以金属原子作为主链的新材料,在光电、传感、电化学储能等领域都具有重要的应用前景.但是,如何获得具有较高分子量的金属主链高分子,仍然是一个挑战.本文通过密度泛函理论计算方法,对镍金属主链高分子进行了结构优化和稳定性分析,发现随着聚合物分子量的增加,镍金属主链高分子的单点能逐渐降低,说明高分子量的金属主链高分子具有稳定的分子构型.但是,随着分子量的进一步提高,计算量显著增加,密度泛函理论计算方法收敛困难.为此,本文进一步通过Hartree-Fock计算方法对该系列镍金属主链高分子进行了分子构型优化,得到了与密度泛函理论计算结果相似的规律,并且发现当分子量超过1×10^(4)时,金属主链高分子仍然具有较高的结构稳定性.此外,这种电子离域在整个金属主链上的独特金属-金属的相互作用有利于实现电荷的高效传输;以金属原子为重复单元的分子结构,有望实现金属和高分子材料性能的有效结合,可以获得较高的热失重温度和熵弹性. 展开更多
关键词 金属主链 镍原子 高分子 理论计算
原文传递
Construction of 3D flowers-like O-doped g-C_(3)N_(4)-[N-doped Nb2O5/C]heterostructure with direct S-scheme charge transport and highly improved visible-light-driven photocatalytic efficiency 被引量:3
2
作者 Fahim A.Qaraah Samah A.Mahyoub +3 位作者 Abdo Hezam Amjad Qaraah Qasem A.Drmosh Guangli Xiu 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2022年第10期2637-2651,共15页
Constructing a suitable heterojunction photocatalytic system from two photocatalytic materials is an efficient approach for designing extremely efficient photocatalysts for a broader range of environmental,medical,and... Constructing a suitable heterojunction photocatalytic system from two photocatalytic materials is an efficient approach for designing extremely efficient photocatalysts for a broader range of environmental,medical,and energy applications.Recently,the construction of a step-scheme heterostructure system(hereafter called the S-scheme)has received widespread attention in the photocatalytic field due to its ability to achieve efficient photogenerated carrier separation and obtain strong photo-redox ability.Herein,a novel S-scheme heterojunction system consisting of 2D O-doped g-C_(3)N_(4)(OCN)nanosheets and 3D N-doped Nb_(2)O_(5)/C(N-NBO/C)nanoflowers is constructed via ultrasonication and vigorous agitation technique followed by heat treatment for the photocatalytic degradation of Rhodamine B(RhB).Detailed characterization and decomposition behaviour of RhB showed that the fabricated material shows excellent photocatalytic efficiency and stability towards RhB photodegradation under visible-light illumination.The enhanced performance could be attributed to the following factors:fast charge transfer,highly-efficient charge separation,extended lifetime of photoinduced charge carriers,and the high redox capability of the photoinduced charges in the S-scheme system.Various trapping experiment conditions and electron paramagnetic resonance provide clear evidence of the S-scheme photogenerated charge transfer path,meanwhile,the RhB mineralization degradation pathway was also investigated using LC-MS.This study presents an approach to constructing Nb_(2)O_(5)-based S-scheme heterojunctions for photocatalytic applications. 展开更多
关键词 2D/3D nanostructure S-scheme heterojunction g-C_(3)N_(4) Nb_(2)O_(5) Photocatalytic degradation
下载PDF
上一页 1 下一页 到第
使用帮助 返回顶部