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

2021 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Farzad Arjomandi Rad
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Doped Zno ◽  
Zno Nanoclusters

First-principles calculations on magnetic property of Cu-doped ZnO tuned by Na and Al dopants

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
Keyword(s):  
Magnetic Property ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Zno

Magnetism in transition-metal-doped ZnO: A first-principles study

2012 ◽  
Vol 112 (2) ◽  
pp. 023913 ◽  
Author(s):  
Gangxu Gu ◽  
Gang Xiang ◽  
Jia Luo ◽  
Hongtao Ren ◽  
Mu Lan ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Doped Zno ◽  
Metal Doped

Tunable UV Absorption and Mobility of Yttrium-Doped ZnO using First-Principles Calculations

2012 ◽  
Vol 29 (11) ◽  
pp. 117101 ◽  
Author(s):  
Li-Na Bai ◽  
Hai-Ming Sun ◽  
Jian-She Lian ◽  
Qing Jiang
Keyword(s):  
First Principles ◽  
Uv Absorption ◽  
First Principles Calculations ◽  
Doped Zno

High catalytic activity for CO oxidation on single Fe atom stabilized in graphene vacancies

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 93985-93996 ◽  
Author(s):  
Yanan Tang ◽  
Jincheng Zhou ◽  
Zigang Shen ◽  
Weiguang Chen ◽  
Chenggang Li ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
First Principles ◽  
High Catalytic Activity ◽  
First Principles Method

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.

scholarly journals Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Xian-Yang Feng ◽  
Zhe Wang ◽  
Chang-Wen Zhang ◽  
Pei-Ji Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Zno Nanosheets ◽  
Doped Zno

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.

Study on Electronic Structure and Optical Properties of S-doped ZnO Using First-Principles

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 ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Doped Zno

scholarly journals First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation

2019 ◽  
Vol 4 (3) ◽  
pp. 65 ◽  
Author(s):  
Yi Liu ◽  
Li-Ming Yang ◽  
Eric Ganz
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Low Temperatures ◽  
Hexagonal Boron Nitride ◽  
Superior Performance ◽  
Single Atom ◽  
Boron Nitride Nanosheets ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Reaction Processes

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