使用Materials Studio中的CASTEP模块;泛函为GGA-PBE-sol;描述价电子赝势为OTFG- ultrasoft;GGA错误地处理了电子-电子相关性,这种相关性在TiO2等强相关材料中更为突出。DFT + U是一种试图通过U来补偿这种自相互作用问题的技术。通过经验拟合和重现锐钛矿TiO2的实验带隙,选择钛的Hubbard电位为8.5 eV,如图2所示。因此...
图4. PdAgCu NSAs的EOR性能 作者表明,温度和电解质浓度对于EGOR和EOR催化活性的提高是至关重要的,高的温度以及高的OH-和(CH2OH)2/C2H5OH浓度均有利于更多活性位点的暴露,从而利于醇的氧化。为了更好地探究性能增强的机制,作者分别构建了Pd (111)和Pd6Ag3Cu1(111)表面进行了DFT计算(图5a-b)。Pd (111)和Pd...
To probe the reasons behind the stability of Pd 3 and Pd 4 clusters over CeO 2 (111) and (110) surfaces with and without vacancy defects, we employed DFT calculations in this study. Our analysis revealed the effect of the vacancy defects to be marginal on the binding of the clusters ...
要点1.作者首先应用基于全局神经网络势(G-NN)方法(SSW-NN)的表面行走(SSW),该方法编码在LASP中,通过平面波维也纳从头算模拟包(VASP)执行密度泛函理论(DFT),阐明了DMC催化中高价和低价Pd表面之间催化效率变化的根本原因。 要点2.理论建模进一步表明,通过合金化策略将Cu掺杂Pd中不仅可以有效地微调催化过程中的低价态...
POSCAR file containing information on the supercell and atomic positions for the DFT calculations with Pt. (XLS 67 kb) About this article Cite this article Li, J., Yin, HM., Li, XB.et al.Surface evolution of a Pt–Pd–Au electrocatalyst for stable oxygen reduction.Nat Energy2, 17111 (...
The metal atoms are treated by DFT Semi-core Pseudopotentials which have a non-local contribution for each channel up to l (ell) = 2, as well as a non-local contribution to account for higher channels. The DNP basis set, equivalent in accuracy to the commonly used 6-31G∗...
图6. Pd/Cu双金属催化的不对称苄基取代DFT计算结果 总结 综上所述,上海交通大学张万斌课题组成功报道了一例Pd/Cu双手性金属协同催化的不对称苄基取代反应。通过协调双手性金属催化剂之间的匹配性,成功克服了外消旋二级苄基底物容易β-H消...
$$\Delta G=\Delta E+\Delta ZPE- T\Delta S+\Delta {G}_{U}+\Delta {G}_{{{pH}}}$$ (3) where ΔEis the DFT calculated reaction energy of reactant and product molecules adsorbed on substeates; ΔZPEand ΔSare the change in zero-point energies and entropy due to the reaction....
在此,我们通过浸渍-热解法合成了具有不同晶相(Pd6P、Pd3P、Pd5P2和PdP2)的磷化钯纳米颗粒,并通过实验和密度泛函理论(DFT)计算进一步研究了它们在含硫体系中的耐硫性能和机理。结果表明,抗硫性对Pd-P的晶相结构有很强的依赖性。Pdm...
要点3. 密度泛函理论(DFT)分析表明,Pd和Gd 2 O 3 之间的耦合导致电子通过Pd-O-Gd桥重新分布,通过诱导Pd-*OH的π*键态的部分占据来削弱ORR中速率决定步骤的*OH吸附。pH依赖性微动力学建模表明,Pd-Gd 2 O 3 在pH=13时接近ORR的理论最佳活性,在相同的pH和电势条件下优于Pt。作为锌-空气电池的空气正极,与...