N-doped TiO2 anatase nanoparticles as a highly sensitive gas sensor for NO2 detection: insights from DFT computations

Imaging of Formaldehyde Adsorption and Diffusion on TiO2(110)

(2014) Zhenrong Zhang et al.   TOPICS IN CATALYSIS

Structural and electronic properties of Pd-decorated graphene oxides and their effects on the adsorption of nitrogen oxides: insights from density functional calculations

(2014) Shaobin Tang et al.   RSC Advances

Investigation of NO and NO2 adsorption mechanisms on TiO2 at room temperature

(2013) L. Sivachandiran et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

CO Adsorption and Oxidation on N-Doped TiO2 Nanoparticles

(2013) Juan Liu et al.   Journal of Physical Chemistry C

Facet-dependent electrochemical properties of Co3O4 nanocrystals toward heavy metal ions

(2013) Xin-Yao Yu et al.   Scientific Reports

First principles study of the adsorption of a NO molecule on N-doped anatase nanoparticles

(2012) Juan Liu et al.   APPLIED SURFACE SCIENCE

Electronic properties of rutile TiO2 doped with 4d transition metals: First-principles study

(2012) Kenan Song et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Interaction of NO2 with TiO2 Surface Under UV Irradiation: Products Study

(2012) Yuri Bedjanian et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles Investigation of NOx and SOx Adsorption on Anatase-Supported BaO and Pt Overlayers

(2012) Ruslan Hummatov et al.   Journal of Physical Chemistry C

A Density Functional Theory and Experimental Study of CO2 Interaction with Brookite TiO2

(2012) Monique M. Rodriguez et al.   Journal of Physical Chemistry C

Formaldehyde on TiO2 anatase (101): A DFT study

(2011) Huazhong Liu et al.   COMPUTATIONAL MATERIALS SCIENCE

First principles theoretical study of the hole-assisted conversion of CO to CO2 on the anatase TiO2(101) surface

(2011) Raina Wanbayor et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations

(2011) Shaobin Tang et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation

(2011) Weimei Shi et al.   JOURNAL OF SOLID STATE CHEMISTRY

Configurations, electronic properties, and diffusion of carbon and nitrogen dopants in rutile TiO2: A density functional theory study

(2011) Leonidas Tsetseris   PHYSICAL REVIEW B

Oxygen vacancies in N doped anatase TiO2: Experiment and first-principles calculations

(2010) Abdul K. Rumaiz et al.   APPLIED PHYSICS LETTERS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of NO2 on Oxygen Deficient ZnO(21̅1̅0) for Gas Sensing Applications: A DFT Study

(2010) M. Breedon et al.   Journal of Physical Chemistry C

A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab

(2010) Rezan Erdogan et al.   SURFACE SCIENCE

Photocatalytic Activity and Electronic Structure Analysis of N-doped Anatase TiO2: A Combined Experimental and Theoretical Study

(2009) H. Gao et al.   CHEMICAL ENGINEERING & TECHNOLOGY

Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO2/SnO2/TiO2and SnO2/TiO2/SnO2Composite Systems†

(2008) A. Beltrán et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of lanthanide doping on electronic structures and optical properties of anatase TiO2 from density functional theory calculations

(2008) Zongyan Zhao et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

First-principles study of anatase (101) surfaces doped with N

(2008) Qili Chen et al.   PHYSICA B-CONDENSED MATTER