RESUMO
Catalysts with heteronuclear metal active sites may have high performance in the nitrogen reduction reaction (NRR), and the in-depth understanding of the reaction mechanisms is crucial for the design of related catalysts. In this work, the dissociative adsorption of N2 on heteronuclear trimetallic MFe2 and M2 Fe (M=V, Nb, and Ta) clusters was studied with density functional theory calculations. For each cluster, two reaction paths were studied with N2 initially on M and Fe atoms, respectively. Mayer bond order analysis provides more information on the activation of N-N bonds. M2 Fe is generally more reactive than MFe2 . The coordination mode of N2 on three metal atoms can be end-on: end-on: side-on (EES) for both MFe2 and M2 Fe. In addition, a unique end-on: side-on: side-on (ESS) coordination mode was found for M2 Fe, which leads to a higher degree of N-N bond activation. Nb2 Fe has the highest reactivity towards N2 when both the transfer of N2 and the dissociation of N-N bonds are taken into account, while Ta-containing clusters have a superior ability to activate the N-N bond. These results indicate that it is possible to improve the performance of iron-based catalysts by doping with vanadium group metals.
Assuntos
Ferro , Nióbio , Adsorção , NitrogênioRESUMO
The ore fragment size on the conveyor belt of concentrators is not only the main index to verify the crushing process, but also affects the production efficiency, operation cost and even production safety of the mine. In order to get the size of ore fragments on the conveyor belt, the image segmentation method is a convenient and fast choice. However, due to the influence of dust, light and uneven color and texture, the traditional ore image segmentation methods are prone to oversegmentation and undersegmentation. In order to solve these problems, this paper proposes an ore image segmentation model called RDU-Net (R: residual connection; DU: DUNet), which combines the residual structure of convolutional neural network with DUNet model, greatly improving the accuracy of image segmentation. RDU-Net can adaptively adjust the receptive field according to the size and shape of different ore fragments, capture the ore edge of different shape and size, and realize the accurate segmentation of ore image. The experimental results show that compared with other U-Net and DUNet, the RDU-Net has significantly improved segmentation accuracy, and has better generalization ability, which can fully meet the requirements of ore fragment size detection in the concentrator.
RESUMO
Oxidative hair dyes consist of two components (I and II) that are mixed before use. Aromatic amines in component I and their reaction with hydrogen peroxide after mixing them with component II have been of primary concern. In addition, two in vitro genotoxicity assays are still required for the approval of the final products of oxidative hair dyes in China, and the substance in the oxidative hair dye that causes the high rate of positive results in genotoxicity tests, especially the Ames test, has not been fully elucidated. In this study, we analyzed the formulation of 55 different oxidative hair dyes from 7 color series and performed Ames tests in the strain TA98 with the S9 mix (oxidative hair dyes No. 1-30) and in strain TA97a without the S9 mix (oxidative hair dyes No. 31-55). We found that toluene-2,5-diamine sulfate (2,5-diaminotoluene sulfate, DATS) in component I may be the cause of mutagenicity in TA98, and hydrogen peroxide in component II may be the cause of mutagenicity in TA97a, and their positive concentrations were consistent with those that we calculated from Ames tests. The results suggest that the positive results for the oxidative hair dye in the Ames test were inevitable because of the existence of DATS in component I and of hydrogen peroxide in component II. Therefore, we should carry out safety assessments on each raw material and carry out risk assessments on the final products of oxidative hair dyes instead of genotoxicity tests in China.