Methanol Adsorption and Dissociation on TiO2(110) from First Principles Calculations

2007 ◽  
Vol 111 (27) ◽  
pp. 10023-10028 ◽  
Author(s):  
R. Sánchez de Armas ◽  
J. Oviedo ◽  
M. A. San Miguel ◽  
J. F. Sanz
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Methanol Adsorption ◽  
Adsorption And Dissociation

First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0001)

2008 ◽  
Vol 602 (14) ◽  
pp. 2478-2485 ◽  
Author(s):  
Jeong Woo Han ◽  
Joanna N. James ◽  
David S. Sholl
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Methanol Adsorption

Influence of strain on water adsorption and dissociation on rutile TiO2(110) surface

2016 ◽  
Vol 18 (22) ◽  
pp. 14833-14839 ◽  
Author(s):  
Long Yang ◽  
Da-Jun Shu ◽  
Shao-Chun Li ◽  
Mu Wang
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Applied Strain ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Adsorption And Dissociation

The influence of externally applied strain on water adsorption and dissociation on a defect-free rutile TiO2(110) surface is studied by using first-principles calculations.

scholarly journals Adsorption and dissociation of H2O monomer on ceria(111): Density functional theory calculations

2020 ◽  
Vol 34 (24) ◽  
pp. 2050254 ◽  
Author(s):  
Shuangxi Wang ◽  
Ping Zhang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Adsorption And Dissociation ◽  
Reduced Surface

The adsorption properties of isolated H2O molecule on stoichiometric and reduced ceria(111) surfaces are theoretically investigated by first-principles calculations and molecular dynamics simulations. We find that the most stable adsorption configurations form two hydrogen bonds between the adsorbate and substrate. The water molecule is very inert on the stoichiometric surface unless up to a high temperature of 600 K. For the reduced surface, we find that the oxygen vacancy enhances the interaction. Moreover, simulations at low temperature of 100 K confirm that it is facilitated for water to dissociate into H and OH species.

Modulation effect of S vacancy and Mo edge on the adsorption and dissociation behaviors of toxic gas (H2S, SO2) molecules on MoS2 monolayer

2021 ◽  
Author(s):  
Min Huang ◽  
Dinesh Acharya ◽  
Songtao Wu
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Modulation Effect ◽  
Mos2 Monolayer ◽  
Toxic Gases ◽  
Toxic Gas ◽  
Adsorption And Dissociation

This study focus on the modulation effects of S vacancy and Mo edges on the adsorption and dissociation behaviors of toxic gases (H2S and SO2) on MoS2 by first-principles calculations....

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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