Study of physisorption of aromatic molecules on hydroxylated α-SiO2 (0 0 1) surface using dispersion-corrected density functional theory
X Wang - Computational and Theoretical Chemistry, 2023 - Elsevier
In this work, the interactions are investigated in a series of aromatic molecules adsorbed on
hydroxylated (0 0 1) surface of α-SiO 2 using density functional theory with dispersion …
hydroxylated (0 0 1) surface of α-SiO 2 using density functional theory with dispersion …
First-principles study on adsorption of Au atom on hydroxylated SiO2 surface
M Wan, K He, Q Chen, H Hong - … of Wuhan University of Technology-Mater …, 2011 - Springer
Adsorption of single gold (Au) atom at three kinds of sites (hollow, bridge and top) on the
hydroxylated β-cristobalite SiO 2 (1 1 1) surface was studied using the first-principles …
hydroxylated β-cristobalite SiO 2 (1 1 1) surface was studied using the first-principles …
The formaldehyde adsorption on anatase TiO2 (2 1 1) surface
J Xu, M Sun, Y Mi, L Xu - Chemical Physics Letters, 2021 - Elsevier
The adsorption behaviors of formaldehyde (CH 2 O) molecule on anatase TiO 2 (2 1 1)
surface are studied by the first-principles method. Besides monodentate and bidentate …
surface are studied by the first-principles method. Besides monodentate and bidentate …
Plane‐wave density functional theory investigation of adsorption of 2, 4, 6‐trinitrotoluene on al‐hydroxylated (0001) surface of (4× 4) α‐alumina
MK Shukla, F Hill - Journal of Computational Chemistry, 2014 - Wiley Online Library
This article reports the results of the theoretical investigation of adsorption of 2, 4, 6‐
trinitrotoluene (TNT) on Al‐hydroxylated (0001) surface of (4× 4) α‐alumina (α‐Al2O3) using …
trinitrotoluene (TNT) on Al‐hydroxylated (0001) surface of (4× 4) α‐alumina (α‐Al2O3) using …
Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study
ZJ Zuo, PD Han, JS Hu, W Huang - Journal of molecular modeling, 2012 - Springer
Methanol and dimethyl ether (DME) adsorption over clean and hydrated γ-Al 2 O 3 (100)
and (110) surfaces was studied by using density functional theory (DFT) combined with …
and (110) surfaces was studied by using density functional theory (DFT) combined with …
Adsorption Study of Carbon Monoxide on Modified Metal and Non-metallic Surface Using Density Functional Theory: A Short Review Towards Functional Materials
AA Sambare, KP Datta, MD Shirsat… - … on Advances in …, 2023 - atlantis-press.com
Carbon Monoxide is an established pollutant with high indexed hazard potential for human
being and environment and its omnipresence in indoor and outdoor air, has garnered …
being and environment and its omnipresence in indoor and outdoor air, has garnered …
Density functional theory study of adsorption of benzothiophene and naphthalene on silica gel
J Fujiki, E Furuya - Fuel, 2016 - Elsevier
The adsorptive removal of sulfur-containing compounds such as thiophene and
dibenzothiophene derivatives from transportation fuels has received extensive attention …
dibenzothiophene derivatives from transportation fuels has received extensive attention …
The effect of functional groups on the SO2 adsorption on carbon surface I: a new insight into noncovalent interaction between SO2 molecule and acidic oxygen …
X Liu, F Sun, Z Qu, J Gao, S Wu - Applied Surface Science, 2016 - Elsevier
For the aim to give a new insight into the interactions between SO 2 molecule and carbon
surface and the effect of acidic oxygen-containing groups, density functional theory and …
surface and the effect of acidic oxygen-containing groups, density functional theory and …
Periodic density functional study on adsorption properties of organic molecules on clean Al (111) surface
H Zhou, H Tamura, S Takami, M Kubo… - Applied Surface …, 2000 - Elsevier
The knowledge of the details of an interaction between the metal surface and organic
compounds is important in various fields such as catalysis, lubrication, electron chemistry …
compounds is important in various fields such as catalysis, lubrication, electron chemistry …
The adsorption of acidic gaseous pollutants on metal and nonmetallic surface studied by first-principles calculation: A review
X Ye, S Ma, X Jiang, Z Yang, W Jiang, H Wang - Chinese Chemical Letters, 2019 - Elsevier
The acidic gases such as SO 2, NO x, H 2 S and CO 2 are typical harmful pollutants and
greenhouse gases in the atmosphere, which are also the main sources of PM 2.5. The most …
greenhouse gases in the atmosphere, which are also the main sources of PM 2.5. The most …