Molecular dynamics simulation as a tool for prediction of the properties of TiO2 and TiO2:MoO3 based chemical gas sensors

Water (Non-)Interaction with MoO3

(2019) Ashley R. Head et al.   Journal of Physical Chemistry C

The role of structural features in heterogeneous catalytic oxidation of H2 on TiO2:MoO3 nanocomposites

(2019) N.E. Boboriko et al.   JOURNAL OF SOLID STATE CHEMISTRY

The effect of PTFE on the physical compatibility and mechanical performance of Al-MoO3 mechanically activated energetic composites

(2019) Jun Tao et al.   JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY

Water Adsorption on Clean and Defective Anatase TiO2 (001) Nanotube Surfaces: A Surface Science Approach

(2018) Stephane Kenmoe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamics at a Peptide–TiO2 Anatase (101) Interface

(2017) Marco Polimeni et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces

(2017) Sungwook Hong et al.   NANO LETTERS

TiO2-Based Nanomaterials for Gas Sensing—Influence of Anatase and Rutile Contributions

(2017) K. Zakrzewska et al.   Nanoscale Research Letters

TiO2-Based Nanomaterials for Gas Sensing—Influence of Anatase and Rutile Contributions

(2017) K. Zakrzewska et al.   Nanoscale Research Letters

Band energy control of molybdenum oxide by surface hydration

(2015) Keith T. Butler et al.   APPLIED PHYSICS LETTERS

Simplified TiO2 force fields for studies of its interaction with biomolecules

(2015) Binquan Luan et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of C and CHx Radicals on Anatase (001) and the Influence of Oxygen Vacancies

(2015) Stijn Huygh et al.   Journal of Physical Chemistry C

Systematic Optimization of a Force Field for Classical Simulations of TiO2–Water Interfaces

(2015) Erik G. Brandt et al.   Journal of Physical Chemistry C

TiO2-Based Gas Sensor: A Possible Application to SO2

(2013) Jawad Nisar et al.   ACS Applied Materials & Interfaces

Thermally stimulated transformations of sol-gel derived TiO2/MoO3 composites

(2013) N. E. Boboriko et al.   INORGANIC MATERIALS

Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions

(2013) M. Předota et al.   Journal of Physical Chemistry C

Modification of the catalytic properties of MoO2−x(OH)y dispersed on TiO2 by Pt and Cs additives

(2012) H. Al-Kandari et al.   APPLIED CATALYSIS A-GENERAL

Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field

(2012) Sung-Yup Kim et al.   JOURNAL OF MATERIALS RESEARCH

DFT+U Study of Properties of MoO3 and Hydrogen Adsorption on MoO3(010)

(2012) Yan-Hua Lei et al.   Journal of Physical Chemistry C

A Force Field for the Interaction of Water with TiO2 Surfaces

(2011) Mozhgan Alimohammadi et al.   Journal of Physical Chemistry C

Molecular dynamics study of water in contact with the TiO2rutile-110, 100, 101, 001 and anatase-101, 001 surface

(2011) Ritwik S. Kavathekar et al.   MOLECULAR PHYSICS

Avoiding the deactivation of sulphated MoOx/TiO2 catalysts in the photocatalytic cyclohexane oxidative dehydrogenation by a fluidized bed photoreactor

(2010) D. Sannino et al.   APPLIED CATALYSIS A-GENERAL

Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water

(2010) Masato Sumita et al.   Journal of Physical Chemistry C

On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces

(2010) Yu Kang et al.   Journal of Physical Chemistry C

Adsorption of CO, H2, N2O, NH3 and CH4 on the anatase TiO2 (001) and (101) surfaces and their competitive adsorption predicted by periodic DFT calculations

(2010) Raina Wanbayor et al.   MATERIALS CHEMISTRY AND PHYSICS

New perspectives of gas sensor technology

(2009) Noboru Yamazoe et al.   SENSORS AND ACTUATORS B-CHEMICAL