DFT calculations on the catalytic oxidation of CO over Si-doped (6,0) boron nitride nanotubes

Theoretical study on the Si-doped graphene as an efficient metal-free catalyst for CO oxidation

(2014) Yanan Tang et al.   APPLIED SURFACE SCIENCE

A DFT study on the possibility of using boron nitride nanotubes as a dehydrogenation catalyst for methanol

(2014) Mehdi D. Esrafili et al.   APPLIED SURFACE SCIENCE

Tuning the catalytic property of non-noble metallic impurities in graphene

(2014) Yanan Tang et al.   CARBON

Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation

(2014) Mehdi D. Esrafili et al.   COMPUTATIONAL MATERIALS SCIENCE

DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT)

(2013) Soumen Saha et al.   CHEMICAL PHYSICS LETTERS

High Performance of Palladium Nanoparticles Supported on Carbon Nanotubes for the Hydrogenation of Commercial Polystyrene

(2013) Kai-Yue Han et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies

(2013) Mehdi D. Esrafili et al.   JOURNAL OF MOLECULAR MODELING

A density functional theory study of CO oxidation on Pd-Ni alloy with sandwich structure

(2012) Freda C.H. Lim et al.   APPLIED CATALYSIS A-GENERAL

First-principles study of CO and NO adsorption on transition metals doped (8,0) boron nitride nanotube

(2012) You Xie et al.   APPLIED SURFACE SCIENCE

Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors

(2012) Soumen Saha et al.   CHEMICAL PHYSICS LETTERS

CO oxidation on metal-free nitrogen-doped carbon nanotubes and the related structure–reactivity relationships

(2012) Xingbang Hu et al.   JOURNAL OF MATERIALS CHEMISTRY

Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach

(2012) Soumen Saha et al.   Journal of Physical Chemistry C

A theoretical simulation on the catalytic oxidation of CO on Pt/graphene

(2012) Yanan Tang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A comparative study on carbon/silicon doping effects on electronic structure and surface electrostatic potential of (6,0) boron-nitride nanotube: a DFT investigation

(2012) Mehdi D. Esrafili   STRUCTURAL CHEMISTRY

CO Catalytic Oxidation on Copper-Embedded Graphene

(2011) E. H. Song et al.   Journal of Physical Chemistry C

Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters

(2011) Ayman D. Allian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Greatly enhanced adsorption and catalytic activity of Au and Pt clusters on defective graphene

(2010) Miao Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Sub-nano-Pt cluster supported on graphene nanosheets for CO tolerant catalysts in polymer electrolyte fuel cells

(2010) EunJoo Yoo et al.   JOURNAL OF POWER SOURCES

A computational study of water adsorption on boron nitride nanotube

(2010) Javad Beheshtian et al.   STRUCTURAL CHEMISTRY

Theoretical Study of the Adsorption of Carbon Monoxide on Pristine and Silicon-Doped Boron Nitride Nanotubes

(2009) Ruoxi Wang et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

H2 storage on single- and multi-walled carbon nanotubes

(2009) Gerasimos E. Ioannatos et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Theoretical investigation of the divacancies in boron nitride nanotubes: Properties and surface reactivity toward various adsorbates

(2009) Jing-xiang Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Improving PEM fuel cell catalyst activity and durability using nitrogen-doped carbon supports: observations from model Pt/HOPG systems

(2009) Yingke Zhou et al.   JOURNAL OF MATERIALS CHEMISTRY

Metal-Embedded Graphene: A Possible Catalyst with High Activity

(2009) Yun-Hao Lu et al.   Journal of Physical Chemistry C

Inverse CeO2/CuO Catalyst As an Alternative to Classical Direct Configurations for Preferential Oxidation of CO in Hydrogen-Rich Stream

(2009) A. Hornés et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Low-temperature oxidation of CO catalysed by Co3O4 nanorods

(2009) Xiaowei Xie et al.   NATURE

Study of Pd–Au bimetallic catalysts for CO oxidation reaction by DFT calculations

(2009) Jia Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CO Oxidation by BN−Fullerene Cage: Effect of Impurity on the Chemical Reactivity

(2008) Sandeep Nigam et al.   ACS Nano

Electronic Structure of Si-Doped BN Nanotubes Using X-ray Photoelectron Spectroscopy and First-Principles Calculation

(2008) Yong Jae Cho et al.   CHEMISTRY OF MATERIALS

Hydrogen adsorption properties of single-walled carbon nanotube—Nanocrystalline platinum composites

(2008) A LEELAMOHANAREDDY   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

CO oxidation over titanate nanotube supported Au: Deactivation due to bicarbonate

(2008) T NTHO et al.   JOURNAL OF CATALYSIS

Superior Thermal Conductivity of Single-Layer Graphene

(2008) Alexander A. Balandin et al.   NANO LETTERS

Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO Oxidation

(2008) A. A. Herzing et al.   SCIENCE