Theoretical design of ruthenium single-atom catalysts with different substrates for acetylene hydrochlorination

2021 ◽  
Vol 513 ◽  
pp. 111826
Author(s):  
Yiming Jia ◽  
Yao Nian ◽  
Jinli Zhang ◽  
You Han
ACS Catalysis ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 1865-1870 ◽  
Author(s):  
Zheng Chen ◽  
Yinjuan Chen ◽  
Songlin Chao ◽  
Xiaobin Dong ◽  
Wenxing Chen ◽  
...  

Small ◽  
2021 ◽  
Vol 17 (16) ◽  
pp. 2170071
Author(s):  
Selina K. Kaiser ◽  
Adam H. Clark ◽  
Lucrezia Cartocci ◽  
Frank Krumeich ◽  
Javier Pérez‐Ramírez

Nanoscale ◽  
2021 ◽  
Author(s):  
Mengru Ren ◽  
Lili Zhang ◽  
Yan Di Zhu ◽  
Jin Lei Shi ◽  
Xing Ju Zhao ◽  
...  

Theoretical design and experimental fabrication of highly efficient single-atom catalysts (SACs) containing isolated metal atoms monodispersed on appropriate substrates have surged to the forefront of heterogeneous catalysis in recent years....


Author(s):  
Hongyu Zhang ◽  
Tiantong Zhang ◽  
Yiming Jia ◽  
Jinli Zhang ◽  
You Han

Catalysts ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 808 ◽  
Author(s):  
Zhou ◽  
Zhu ◽  
Kang

The mechanisms of the single-atom X/g-C3N4(X = Au1, Pd1, and Ru1) catalysts for the acetylene hydrochlorination reaction were systematically investigated using the density functional theory (DFT) B3LYP method. The density functional dispersion correction obtained by the DFT-D3 method was taken into account. During the reaction, C2H2 and HCl were well activated and the analysis of the adsorption energy demonstrated the adsorption performance of C2H2 is better than that of HCl. The catalytic mechanisms of the three catalysts consist of one intermediate and two transition states. Moreover, our results showed that the three single-atom catalysts improve the catalytic activity of the reaction to different degrees. The calculated energy barrier declines in the order of Pd1/g-C3N4 > Ru1/g-C3N4 > Au1/g-C3N4, and the energy barrier for the Au1/g-C3N4 catalyst was only 13.66 kcal/mol, proving that single-atom Au1/g-C3N4 may be a potential catalyst for hydrochlorination of acetylene to vinyl chloride.


2020 ◽  
Vol 3 (3) ◽  
pp. 3004-3010 ◽  
Author(s):  
Guojun Lan ◽  
Qingfeng Ye ◽  
Yihan Zhu ◽  
Haodong Tang ◽  
Wenfeng Han ◽  
...  

Small ◽  
2021 ◽  
pp. 2004599
Author(s):  
Selina K. Kaiser ◽  
Adam H. Clark ◽  
Lucrezia Cartocci ◽  
Frank Krumeich ◽  
Javier Pérez‐Ramírez

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Selina K. Kaiser ◽  
Ivan Surin ◽  
Ana Amorós-Pérez ◽  
Simon Büchele ◽  
Frank Krumeich ◽  
...  

AbstractFor decades, carbons have been the support of choice in acetylene hydrochlorination, a key industrial process for polyvinyl chloride manufacture. However, no unequivocal design criteria could be established to date, due to the complex interplay between the carbon host and the metal nanostructure. Herein, we disentangle the roles of carbon in determining activity and stability of platinum-, ruthenium-, and gold-based hydrochlorination catalysts and derive descriptors for optimal host design, by systematically varying the porous properties and surface functionalization of carbon, while preserving the active metal sites. The acetylene adsorption capacity is identified as central activity descriptor, while the density of acidic oxygen sites determines the coking tendency and thus catalyst stability. With this understanding, a platinum single-atom catalyst is developed with stable catalytic performance under two-fold accelerated deactivation conditions compared to the state-of-the-art system, marking a step ahead towards sustainable PVC production.


Author(s):  
Wah Chi

Resolution and contrast are the important factors to determine the feasibility of imaging single heavy atoms on a thin substrate in an electron microscope. The present report compares the atom image characteristics in different modes of fixed beam dark field microscopy including the ideal beam stop (IBS), a wire beam stop (WBS), tilted illumination (Tl) and a displaced aperture (DA). Image contrast between one Hg and a column of linearly aligned carbon atoms (representing the substrate), are also discussed. The assumptions in the present calculations are perfectly coherent illumination, atom object is represented by spherically symmetric potential derived from Relativistic Hartree Fock Slater wave functions, phase grating approximation is used to evaluate the complex scattering amplitude, inelastic scattering is ignored, phase distortion is solely due to defocus and spherical abberation, and total elastic scattering cross section is evaluated by the Optical Theorem. The atom image intensities are presented in a Z-modulation display, and the details of calculation are described elsewhere.


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