scholarly journals A DFT study of the adsorption energy and electronic interactions of the SO2 molecule on a CoP hydrotreating catalyst

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 2947-2957
Author(s):  
Daniel Bahamon ◽  
Malathe Khalil ◽  
Abderrezak Belabbes ◽  
Yasser Alwahedi ◽  
Lourdes F. Vega ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Sulfur Dioxide ◽  
Electronic Properties ◽  
Adsorption Energy ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic Interactions ◽  
Miller Index ◽  
Cobalt Phosphide ◽  
Hydrotreating Catalyst

The adsorption energy and electronic properties of sulfur dioxide (SO2) adsorbed on different low-Miller index cobalt phosphide (CoP) surfaces were examined using density functional theory (DFT).

Density functional theory study of acrolein adsorption on graphyne

2015 ◽  
Vol 93 (11) ◽  
pp. 1261-1265
Author(s):  
A.R. Karami
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Adsorption Energy ◽  
Density Functional ◽  
Mulliken Charge ◽  
Density Functional Theory Study ◽  
Donor Molecule ◽  
Functional Theory ◽  
Charge Analysis ◽  
Semiconducting Property

We have used density functional theory to study the effect of acrolein adsorption on the electronic properties of graphyne. It is found that the acrolein molecule is physisorbed on graphyne sheets with small adsorption energy and large adsorption distance. Mulliken charge analysis indicates that charge is transferred from the acrolein molecule to the graphyne sheets. In the presence of this charge donor molecule, α- and β-graphyne with semimetallic properties and γ-graphyne with semiconducting property become n-type semiconductors. The sensitivity of the electronic properties of graphyne to the presence of acrolein indicates that graphyne sheets are appropriate materials to use as a sensor for acrolein detection.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

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