CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation

Author(s):  
Mehdi D. Esrafili ◽  
Farzad Arjomandi Rad
Rare Metals ◽  
2013 ◽  
Vol 34 (1) ◽  
pp. 40-44
Author(s):  
Yan-Kai Wang ◽  
Xiao-Guang Xu ◽  
Hai-Ling Yang ◽  
Cong-Jun Ran ◽  
Yong Jiang

2012 ◽  
Vol 112 (2) ◽  
pp. 023913 ◽  
Author(s):  
Gangxu Gu ◽  
Gang Xiang ◽  
Jia Luo ◽  
Hongtao Ren ◽  
Mu Lan ◽  
...  

2012 ◽  
Vol 29 (11) ◽  
pp. 117101 ◽  
Author(s):  
Li-Na Bai ◽  
Hai-Ming Sun ◽  
Jian-She Lian ◽  
Qing Jiang

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 93985-93996 ◽  
Author(s):  
Yanan Tang ◽  
Jincheng Zhou ◽  
Zigang Shen ◽  
Weiguang Chen ◽  
Chenggang Li ◽  
...  

The geometric, electronic and catalytic characters of Fe atom embedded graphene (including monovacancy and divacancy) are investigated using the first-principles method, which gives a reference on designing graphene-based catalysts for CO oxidation.


2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Xian-Yang Feng ◽  
Zhe Wang ◽  
Chang-Wen Zhang ◽  
Pei-Ji Wang

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.


2014 ◽  
Vol 51 (7) ◽  
pp. 071604
Author(s):  
韩伟超 Han Weichao ◽  
张颂 Zhang Song ◽  
段光杰 Duan Guangjie ◽  
李明军 Li Mingjun ◽  
黄连帅 Huang Lianshuai ◽  
...  

2019 ◽  
Vol 4 (3) ◽  
pp. 65 ◽  
Author(s):  
Yi Liu ◽  
Li-Ming Yang ◽  
Eric Ganz

We evaluated isolated transition metal atoms (Sc, Ti, V, Cr, Mn, and Ni) embedded in hexagonal-BN as novel single atom catalysts for CO oxidation. We predicted that embedded Ni atoms should have superior performance for this task. Ti, V, and Mn bind CO2 too strongly and so the reaction will not proceed smoothly. We studied the detailed reaction processes for Sc, Cr, and Ni. The Langmuir–Hinshelwood (LH), Eley–Rideal (ER), and the new termolecular Eley–Rideal (TER) processes for CO oxidation were investigated. Sc was not effective. Cr primarily used the ER process, although the barrier was relatively large at 1.30 eV. Ni was the best of the group, with a 0.44 eV barrier for LH, and a 0.47 eV barrier for TER. Therefore, we predicted that the LH and TER processes could operate at relatively low temperatures between 300 and 500 K.


Sign in / Sign up

Export Citation Format

Share Document