Density functional theory investigation of As4, As2 and AsH3 adsorption on Ti-doped graphene

A Novel Single‐Atom Electrocatalyst Ti 1 /rGO for Efficient Cathodic Reduction in Hybrid Photovoltaics

(2020) Suxia Liang et al.   ADVANCED MATERIALS

Process simulation and integration of IGCC systems with novel mixed ionic and electronic conducting membrane-based water gas shift membrane reactors for CO2 capture

(2020) Jinling Chi et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

A record-high ion storage capacity of T-graphene as two-dimensional anode material for Li-ion and Na-ion batteries

(2020) Xiaoming Zhang et al.   APPLIED SURFACE SCIENCE

Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene

(2019) Yuan Li et al.   JOURNAL OF MOLECULAR MODELING

Adsorption characteristics of Co-anchored different graphene substrates toward O2 and NO molecules

(2019) Jinglan Dong et al.   APPLIED SURFACE SCIENCE

Fate of potentially hazardous trace elements during the entrained-flow coal gasification processes in China

(2019) Yafeng Wang et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Thermo-economic analyses of IGCC power plants employing warm gas CO2 separation technology

(2019) Fabian Rosner et al.   ENERGY

Trace elements in fine and coarse particles emitted from coal-fired power plants with different air pollution control systems

(2019) Poerna Sri Oetari et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Insight of particulate arsenic removal from coal-fired power plants

(2019) Hongyu Gong et al.   FUEL

Support effects in single atom iron catalysts on adsorption characteristics of toxic gases (NO 2 , NH 3 , SO 3 and H 2 S)

(2018) Zhengyang Gao et al.   APPLIED SURFACE SCIENCE

Adsorption sensitivity of Fe decorated different graphene supports toward toxic gas molecules (CO and NO)

(2018) Zhengyang Gao et al.   APPLIED SURFACE SCIENCE

The adsorption characteristics of mercury species on single atom iron catalysts with different graphene-based substrates

(2018) Weijie Yang et al.   APPLIED SURFACE SCIENCE

Support effects on adsorption and catalytic activation of O2 in single atom iron catalysts with graphene-based substrates

(2018) Zheng-yang Gao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Review of arsenic behavior during coal combustion: Volatilization, transformation, emission and removal technologies

(2018) Chunbo Wang et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

The adsorption characteristics of As2O3, Pb0, PbO and PbCl2 on single atom iron adsorbent with graphene-based substrates

(2018) Weijie Yang et al.   CHEMICAL ENGINEERING JOURNAL

Adsorption sensitivity of metal atom decorated bilayer graphene toward toxic gas molecules (CO, NO, SO 2 and HCN)

(2017) Yanan Tang et al.   SENSORS AND ACTUATORS B-CHEMICAL

The crucial role of water clusters (H 2 O) n (n = 0–5) on the catalytic oxidation of AsH 3 : An accurate theoretical investigation

(2017) Yuan Li et al.   Computational and Theoretical Chemistry

Spatially Resolved Quantification of the Surface Reactivity of Solid Catalysts

(2016) Bing Huang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First-principles investigation of the activation of CO2 molecule on TM/Cu (TM=Fe, Co and Ni) surface alloys

(2015) Mei Qiu et al.   APPLIED SURFACE SCIENCE

Transition metal adatoms on graphene: A systematic density functional study

(2015) Montserrat Manadé et al.   CARBON

Controllable hydrogen adsorption and desorption by strain modulation on Ti decorated defective graphene

(2015) Ji-Hai Liao et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Band structure of graphene modulated by Ti or N dopants and applications in gas sensoring

(2015) Hong-ping Zhang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

A single iron site confined in a graphene matrix for the catalytic oxidation of benzene at room temperature

(2015) D. Deng et al.   Science Advances

Density functional theory calculations on the adsorption of formaldehyde and other harmful gases on pure, Ti-doped, or N-doped graphene sheets

(2013) Hong-ping Zhang et al.   APPLIED SURFACE SCIENCE

Material balances of major and trace elements in hydrogen production process from coal with CO 2 recovery

(2012) Kazuhiro Kumabe et al.   FUEL

Doped Graphene as a Material for Oxygen Reduction Reaction in Hydrogen Fuel Cells: A Computational Study

(2012) M. Kaukonen et al.   ACS Catalysis

Adsorption of gas molecules on transition metal embedded graphene: a search for high-performance graphene-based catalysts and gas sensors

(2011) Miao Zhou et al.   NANOTECHNOLOGY

Single-atom catalysis of CO oxidation using Pt1/FeO x

(2011) Botao Qiao et al.   Nature Chemistry

Graphene-based materials for catalysis

(2011) Bruno F. Machado et al.   Catalysis Science & Technology

Structural Defects in Graphene

(2010) Florian Banhart et al.   ACS Nano

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism

(2009) A. V. Krasheninnikov et al.   PHYSICAL REVIEW LETTERS

Electronic and Magnetic Properties of Ti and Fe on Graphene

(2008) Ivana Zanella et al.   Journal of Physical Chemistry C