Investigation of the effect of oxygen-containing groups on the hydrogen adsorption behavior of CSCNTs using density functional theory

2021 ◽  
Author(s):  
Yang Li ◽  
Huanpeng Liu ◽  
Xiang Li ◽  
Hangyi Yu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Adsorption Behavior ◽  
Functional Theory ◽  
Effect Of Oxygen

scholarly journals Study of Hydrogen Adsorption on Pt and Pt-Based Bimetallic Surfaces by Density Functional Theory

2013 ◽  
Vol 29 (09) ◽  
pp. 1900-1906 ◽  
Author(s):  
GAO Zi-Feng ◽  
◽  
CHEN Hao ◽  
QI Sui-Tao ◽  
YI Chun-Hai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Functional Theory ◽  
Bimetallic Surfaces

Density functional theory-based investigation of hydrogen adsorption on zinc oxide (101¯0) surface: Revisited

2021 ◽  
Vol 703 ◽  
pp. 121726
Author(s):  
Manuel M. Balmeo ◽  
John Symon C. Dizon ◽  
Melvin John F. Empizo ◽  
Erick John Carlo D. Solibet ◽  
Verdad C. Agulto ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Functional Theory

A van der Waals density functional theory comparison of metal decorated graphene systems for hydrogen adsorption

2014 ◽  
Vol 115 (22) ◽  
pp. 224301 ◽  
Author(s):  
Janet Wong ◽  
Shwetank Yadav ◽  
Jasmine Tam ◽  
Chandra Veer Singh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Van Der Waals ◽  
Functional Theory ◽  
Theory Comparison

Hydrogen adsorption on graphite (0001) surface: A combined spectroscopy–density-functional-theory study

2005 ◽  
Vol 123 (12) ◽  
pp. 124701 ◽  
Author(s):  
A. Allouche ◽  
Y. Ferro ◽  
T. Angot ◽  
C. Thomas ◽  
J.-M. Layet
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Hydrogen Adsorption on Platinum–Gold Bimetallic Nanoparticles: A Density Functional Theory Study

2013 ◽  
Vol 117 (29) ◽  
pp. 15050-15060 ◽  
Author(s):  
Minmin Hu ◽  
Douglas P. Linder ◽  
Marco Buongiorno Nardelli ◽  
Alberto Striolo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Bimetallic Nanoparticles ◽  
Density Functional Theory Study ◽  
Functional Theory

First-principles study of oxygen and hydrogen adsorption on Pt(111) and PtML/Pd(111) surfaces

2015 ◽  
Vol 29 (31) ◽  
pp. 1550199 ◽  
Author(s):  
J. L. Nie ◽  
L. Ao ◽  
X. T. Zu
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Chemical Interaction ◽  
Energy Difference ◽  
Covalent Bonding ◽  
Oxygen Molecule ◽  
First Principles Calculations ◽  
Functional Theory

In this paper, first-principles calculations based on density functional theory (DFT) have been performed to investigate the adsorption of oxygen and hydrogen on [Formula: see text] and [Formula: see text] surfaces covered by monolayer (ML) of [Formula: see text]. The results have shown that the oxygen molecule tends to adsorb on fcc site on both surfaces at the coverage of 0.25 ML, which becomes degeneration with hcp site when the coverage increases to 1 ML. For both oxygen and hydrogen, the adsorption on [Formula: see text] surface are stronger than those on [Formula: see text] surface. The adsorption energy difference for oxygen on the two surfaces is [Formula: see text][Formula: see text]0.2 eV at the coverage of 1 ML, which increases to [Formula: see text][Formula: see text]0.6 eV with the coverage decreasing to 0.25 ML. The similar energy difference was also found for hydrogen adsorption. The density of states analysis have demonstrated the chemical interaction of adsorbed oxygen with both pure [Formula: see text] and [Formula: see text] surfaces with certain shift of [Formula: see text] states to lower level compared to isolated oxygen. For hydrogen adsorption, the hybridization of [Formula: see text] with [Formula: see text] states were observed for both surfaces, indicating the covalent bonding component of H–Pt bond.

scholarly journals Excess charge driven dissociative hydrogen adsorption on Ti2O4−

2017 ◽  
Vol 19 (34) ◽  
pp. 23154-23161 ◽  
Author(s):  
Xiaowei Song ◽  
Matias R. Fagiani ◽  
Sreekanta Debnath ◽  
Min Gao ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Excess Charge ◽  
Functional Theory

The mechanism of dissociative D2 adsorption on Ti2O4− is studied using infrared photodissociation spectroscopy in combination with density functional theory calculations.

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