Improving desorption temperature and kinetic properties in MgH2 by vacancy defects: DFT study

2020 ◽  
Vol 45 (18) ◽  
pp. 10806-10813 ◽  
Author(s):  
Soufiane Bahou ◽  
Hicham Labrim ◽  
Marwan Lakhal ◽  
Mohamed Bhihi ◽  
Bouchaib Hartiti ◽  
...  
Keyword(s):  
Dft Study ◽  
Kinetic Properties ◽  
Vacancy Defects ◽  
Desorption Temperature

A DFT study of methane activation on graphite surfaces with vacancy defects

2012 ◽  
Vol 21 (6) ◽  
pp. 708-712 ◽  
Author(s):  
Fengsi Liu ◽  
Wei Chu ◽  
Wenjing Sun ◽  
Ying Xue ◽  
Qian Jiang
Keyword(s):  
Methane Activation ◽  
Dft Study ◽  
Vacancy Defects

Porous BN with vacancy defects for selective removal of CO from H2 feed gas in hydrogen fuel cells: a DFT study

2016 ◽  
Vol 4 (40) ◽  
pp. 15631-15637 ◽  
Author(s):  
Lanlan Li ◽  
Xiaofei Yu ◽  
Xiaojing Yang ◽  
Yi Fang ◽  
Xinghua Zhang ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Selective Removal ◽  
Dft Study ◽  
Hydrogen Fuel Cells ◽  
Hydrogen Fuel ◽  
Vacancy Defects ◽  
The Difference

This work introduces a sorbent (p-BN with monovacancy defects) for separation and capture of CO from H2 feed gas. The difference between Eads(CO) and Eads(H2) is calculated to be 6.27 and 4.09 eV for VB and VN, respectively, suggesting that p-BN with vacancy defects is an efficient sorbent.

Electronic and optical properties of Zn-doped InGaAs emission layer with vacancy defects: A DFT study

Optik ◽  
2017 ◽  
Vol 143 ◽  
pp. 135-141 ◽  
Author(s):  
Jing Guo ◽  
Minhua Zhou ◽  
Jing Zhao ◽  
Lei Zhou ◽  
Liansong Xiong
Keyword(s):  
Optical Properties ◽  
Dft Study ◽  
Emission Layer ◽  
Vacancy Defects ◽  
Electronic And Optical Properties

Charged vacancy defects in an AlN nanosheet: A first-principles DFT study

2018 ◽  
Vol 14 ◽  
pp. 153-160 ◽  
Author(s):  
William López-Pérez ◽  
Luz Ramírez-Montes ◽  
Alvaro González-García ◽  
Carlos Pinilla ◽  
Jagger Rivera-Julio ◽  
...  
Keyword(s):  
First Principles ◽  
Dft Study ◽  
Vacancy Defects

Removal of Cr(iii)/Cr(vi) from wastewater using defective porous boron nitride: a DFT study

2018 ◽  
Vol 5 (8) ◽  
pp. 1933-1940 ◽  
Author(s):  
Qiaoling Li ◽  
Yan Liu ◽  
Xiaofei Yu ◽  
Lanlan Li ◽  
Xinghua Zhang ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Boron Nitride ◽  
Dft Calculation ◽  
Dft Study ◽  
Vacancy Defects

In this work, by using DFT calculation, we revealed that p-BN with vacancy defects could efficiently remove both Cr(iii) and Cr(vi) ions from an aqueous solution due to large Eads values even in the higher Cr(iii)/Cr(vi) coverage.

Sign in / Sign up

Export Citation Format

Share Document