中空结构有利于催化过程中质量传输，超薄的纳米片结构使FeCoNi-LDHs暴露出更多的活性位点。同时，在合成过程中，Cl-离子被引入LDHs的层间，扩大了层间距，增加了FeCoNi-LDHs的比表面积和孔体积，从而对纳米笼的OER活性也具有一定的促进作用。密度泛函理论（DFT）计算结果表明，通过阳离子交换引入的Fe离子，可以调控了材...
density functional theory(DFT)The rational control of the active site of metal-organic frameworks(MOFs)derived nanomaterials is essential to build efficient bifunctional oxygen reduction/evolution reaction(ORR/OER)catalysts.Accordingly,through designing and constructing a Co_(3)O_(4)-Co heterostructure ...
同时,在合成过程中,Cl-离子被引入LDHs的层间,扩大了层间距,增加了FeCoNi-LDHs的比表面积和孔体积,从而对纳米笼的OER活性也具有一定的促进作用。 密度泛函理论(DFT)计算结果表明,通过阳离子交换引入的Fe离子,可以调控了材料的电子结构,降低了电荷传输电阻,提高了纳米笼的亲水性。更为重要的是Fe离子的引入,提升了Co...
3.6.5DFT计算48 3.6.6CIP降解途径49 3.6.7毒性实验测试49 3.7本章小结50 第四章基于ZIF-67制备碳掺杂CoS/CoSO/MnO催化剂及活化 344 PMS高效去除左氧氟沙星的性能研究51 4.1引言51 4.2实验部分56 4.2.1实验原料及试剂52 4.2.2实验仪器52 4.2.3实验方法52 4.3催化剂表征方法53 4.4催化剂结构与组分54 4.4.1...
Moreover, the feasibility of our method is demonstrated through DFT calculations of MXene@ZIF-67. This study provides a new direction and approach for surface modification in aqueous magnesium metal batteries. Access through your organization Check access to the full text by signing in through your...
此外,本发明结合使用 密度泛函理论(DFT)计算和LC‑MS来阐明LLZ/PMS系统的可能反应机制。研究结果表明,左氧 氟沙星(LVF)被亲核反应降解,并表征了特定的降解途径。本发明证明了MOF基材料在高级 氧化工艺中的适用性。 [0022] (2)、本发明采用活化过一硫酸盐性能优异的负载ZIF‑67的荷叶衍生生物炭(LLZ) 作为...
本发明公开了一种多级孔ZIF‑67材料及其合成方法。该合成方法包括如下步骤:(1)将2‑甲基咪唑溶于水中,加入N,N‑二甲基乙二胺,继续搅拌;(2)将Co(NO3)2·6H2O溶于水中,再加入步骤(1)所得溶液中,搅拌;(3)将所得产物抽滤,干燥,得到多级孔ZIF‑67材料。本发明通过使用水作为溶剂,并加入N,N‑二甲基...
Furthermore, DFT calculation results unveiled synergistic effect of Co3O4 and NPC on OER property. Access through your organization Check access to the full text by signing in through your organization. Access through your organization Section snippets Synthesis and characterization Commercial RuO2,...
(DFT)计算表明,Al_2O_3薄膜能够对Pt产生电子调控作用,由此产生的更多零价Pt物种提升了催化剂对O_2的亲和力,进而提高催化活性.此外,通过DFT计算和同位素标记实验研究了CO氧化的典型Langmuir-Hinshelwood(LH)机理以及Mars-van Krevelen(M-v K)机理,结果表明Al_2O_3能够降低CO和O_2以LH机理进行反应时所需克服的...
Interfacial modification of ZIF-67 by implanting with Ni+ions was achieved via ion beam irradiation.Density functional theory (DFT) calculations showed that implanting Ni+ions alters the Fermi level of ZIF-67.The Ni+ions implanted ZIF-67s were employed as binder-free electrodes for supercapacitors...