(c)不同还原温度的Co3O4催化剂X-线光电子能谱(XPS)(d)电子顺磁共振(EPR)(e)非弹性中子散射(INS)的研究。 DFT计算进一步阐明了CoO上的氧空位对活化H2的重要性(图3a)。H2在CoO(100)-Ov表面异裂,需要克服0.56eV的能垒,低于...
为了进一步了解CO2RR在制备的三种SnPc基催化剂上的反应机理,利用密度泛函理论(DFT)计算了Sn(OH)2Pc、Sn(OH)2[Pc(F)8]和Sn(OH)2[Pc(OCH3)8]上CO2RR通路的自由能。如图5a所示,*HCOOH的解吸过程是三种催化剂上CO2-to-HCOOH转化的潜在限制步骤。特别是,Sn(OH)2[Pc(F)8]对*HCOOH的解吸能垒为0.51 eV,低...
DRIFT表征表明, NH3在CoO表面发生解离生成类氢负NH2δ-物种。DFT计算进一步证明了在表面CoO壳上,NH3可通过均裂或者异裂产生NH2δ-物种,且均裂更易发生。 D2同位素追踪实验证明在席夫碱中间体的氨解过程中,CoO表面解离的类氢负物种NH2δ-直接...
3.1 DFT Calculations As aforementioned, the boundary interfaces of a catalyst play an essential role in the bond breakage, bond formation, mass transport and electron transfer in an electrocatalytic reaction. For this, we firstly designed a CoS/CoO heterostructure model with the composition of CoS...
As a result, co-adsorbed configurations of reactants and catalysts were established. On the basis of DFT calculations, four stable configurations, respectively donated as configuration I, II, III, and IV were proposed as shown inFig. 4f. When the most stable configuration I was taken as the...
(DFT) calculations confirm that the superior catalytic performance is attributed to the CoO shell decorated with oxygen vacancies. It not only catalyses the homolytic/heterolytic cleavage of H2to generate Hδ−species, but also promotes the adsorption and activation of HMF. Co@CoO also exhibits ...
电化学测试结果表明RuO2/CoOx催化OER的过电位为0.24 V,转换频率3.6/s,Tafel斜率为70 mV/dec,反应电流明显大于RuO2,IR光谱观察到明显的OOH振动模式。 DFT计算结果表明RuO2/CoOx中Ru价态有所减低,归因于界面电荷转移。RuO2/CoOx催化OER的决速步为OOH--O2,势垒仅为0.50 eV,活性位点在界面处。
DFT计算结果表明RuO2/CoOx中Ru价态有所减低,归因于界面电荷转移。RuO2/CoOx催化OER的决速步为OOH--O2,势垒仅为0.50 eV,活性位点在界面处。 原文链接:https://doi.org/10.1038/s41467-022-33150-x
Density functional theory (DFT) calculations were employed to determine the valence bands. The La1-xPrxCoO3/Pal catalysts were then tested for SCR removal of NOx with the assistance of photo-irradiation. The photo-SCR results revealed that the NOx conversion and the N-2-selectivity w...
crystallites, since different crystallographic planes are exhibited within the same assembly. This can be more easily seen in Fig.1dand f where we Fourier-filter the HR-TEM image of a single assembly, highlighting crystallites exhibiting the (111) planes in violet and those exhibiting the (200...