First principles investigation of dissociative adsorption of H2 during CO2 hydrogenation over cubic and hexagonal In2O3 catalysts

2020 ◽  
Vol 22 (6) ◽  
pp. 3390-3399 ◽  
Author(s):  
Bin Qin ◽  
Shenggang Li

Dissociative adsorption of H2 and migration of the adsorbed H adatom over cubic and hexagonal In2O3 catalysts were investigated.

Catalysts ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 735
Author(s):  
Yuhao Zheng ◽  
Chenghua Xu ◽  
Xia Zhang ◽  
Qiong Wu ◽  
Jie Liu

Alkali metal K- and/or Na-promoted FeCoCuAl catalysts were synthesized by precipitation and impregnation, and their physicochemical and catalytic performance for CO2 hydrogenation to light hydrocarbons was also investigated in the present work. The results indicate that Na and/or K introduction leads to the formation of active phase metallic Fe and Fe-Co crystals in the order Na < K < K-Na. The simultaneous introduction of Na and K causes a synergistic effect on increasing the basicity and electron-rich property, promoting the formation of active sites Fe@Cu and Fe-Co@Cu with Cu0 as a crystal core. These effects are advantageous to H2 dissociative adsorption and CO2 activation, giving a high CO2 conversion with hydrogenation. Moreover, electron-rich Fe@Cu (110) and Fe-Co@Cu (200) provide active centers for further H2 dissociative adsorption and O-C-Fe intermediate formation after adsorption of CO produced by RWGS. It is beneficial for carbon chain growth in C2+ hydrocarbons, including olefins and alkanes. FeCoCuAl simultaneously modified by K-Na exhibits the highest CO2 conversion and C2+ selectivity of 52.87 mol% and 89.70 mol%, respectively.


2008 ◽  
Vol 103 (12) ◽  
pp. 123708 ◽  
Author(s):  
R. R. Wixom ◽  
J. F. Browning ◽  
C. S. Snow ◽  
P. A. Schultz ◽  
D. R. Jennison

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.


2012 ◽  
Vol 14 (1) ◽  
pp. 013050 ◽  
Author(s):  
Itziar Goikoetxea ◽  
Juan Beltrán ◽  
Jörg Meyer ◽  
J Iñaki Juaristi ◽  
Maite Alducin ◽  
...  

2019 ◽  
Vol 963 ◽  
pp. 194-198
Author(s):  
Manesh V. Mistry ◽  
Jonathon Cottom ◽  
K. Patel ◽  
A.M. El-Sayed ◽  
Gregor Pobegen ◽  
...  

The NO anneal has been shown to effectively remove 99% of defects in SiC based devices. However, the details of interactions of NO molecules with amorphous (a)-SiO2 and SiC/SiO2 interface are still poorly understood. We use DFT simulations to investigate the NO incorporation energies in a-SiO2, and how these are affected by the steric environment. The results explain the ease with which NO molecules incorporate into a-SiO2 and give an insight into the diffusion paths they take during annealing. We highlight the importance of exhaustive sampling for exploring NO diffusion pathways.


RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84155-84163 ◽  
Author(s):  
Divya Srivastava ◽  
Kari Laasonen

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.


2019 ◽  
Vol 21 (10) ◽  
pp. 5474-5480
Author(s):  
Xin Xiang ◽  
Guikai Zhang ◽  
Feilong Yang ◽  
Tao Tang

The tritium migration mechanism in Li2O is that the bred tritium is firstly trapped by oxygen vacancies, the tritium detrapped from oxygen vacancies subsequently forms tritium substituents, which then migrate by hopping along the lithium lattice.


2000 ◽  
Vol 61 (7) ◽  
pp. 4503-4506 ◽  
Author(s):  
Jun-Hyung Cho ◽  
Kwang S. Kim ◽  
Sung-Hoon Lee ◽  
Myung-Ho Kang

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