The effect of SO2 on CaO capture selenium in the flue gas: density functional theory and experimental study

2021 ◽  
pp. 134267
Author(s):  
Yang Yu ◽  
Ruihua Zhao ◽  
Juan Chen ◽  
Hong Yao
Keyword(s):  
Density Functional Theory ◽  
Experimental Study ◽  
Flue Gas ◽  
Density Functional ◽  
Functional Theory ◽  
Gas Density

Ca12O12 nanocluster as highly sensitive material for the detection of hazardous mustard gas: Density-functional theory

2021 ◽  
pp. 109174
Author(s):  
Rudi Kartika ◽  
Forat H. Alsultany ◽  
Abduladheem Turki Jalil ◽  
Mustafa Z. Mahmoud ◽  
Mohammed N. Fenjan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mustard Gas ◽  
Sensitive Material ◽  
Functional Theory ◽  
Gas Density ◽  
Highly Sensitive

A theoretical and experimental study on meridional–facial isomerization of tris(quinolin-8-olate)aluminum (Alq3)

2014 ◽  
Vol 43 (34) ◽  
pp. 12824-12827 ◽  
Author(s):  
I. Iwakura ◽  
H. Ebina ◽  
K. Komori-Orisaku ◽  
Y. Koide
Keyword(s):  
Density Functional Theory ◽  
Experimental Study ◽  
Dft Calculations ◽  
Distribution Ratio ◽  
Density Functional ◽  
Stereospecific Synthesis ◽  
Functional Theory

The rationale behind the stereospecific synthesis of a facial isomer of tris(quinolin-8-olate)aluminum (Alq3) is studied by density functional theory (DFT) calculations, which predict the favourable influence of an H3O+ ion on the distribution ratio between a meridional and a thermodynamically unstable facial isomer.

A Density Functional Theory and Experimental Study of CO2 Photoreduction to Methanol over α-Sulfur-TiO2 Composite

2020 ◽  
Vol 12 (1) ◽  
pp. 56-64
Author(s):  
Rajkumar Yadav ◽  
Gangeshwar Singh ◽  
Ankit Mishra ◽  
Vikas Verma ◽  
Azeem Khan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Experimental Study ◽  
Density Functional ◽  
Functional Theory ◽  
Co2 Photoreduction

Density Functional Theory Study of Mercury Adsorption on CuS Surface: Effect of Typical Flue Gas Components

2019 ◽  
Vol 33 (2) ◽  
pp. 1540-1546 ◽  
Author(s):  
Hailong Li ◽  
Shihao Feng ◽  
Zequn Yang ◽  
Jianping Yang ◽  
Suojiang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Flue Gas ◽  
Density Functional ◽  
Surface Effect ◽  
Density Functional Theory Study ◽  
Mercury Adsorption ◽  
Functional Theory

A Density Functional Theory and Experimental Study of CO2Interaction with Brookite TiO2

2012 ◽  
Vol 116 (37) ◽  
pp. 19755-19764 ◽  
Author(s):  
Monique M. Rodriguez ◽  
Xihong Peng ◽  
Lianjun Liu ◽  
Ying Li ◽  
Jean M. Andino
Keyword(s):  
Density Functional Theory ◽  
Experimental Study ◽  
Density Functional ◽  
Functional Theory
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