The design of heterojunctions based on boron-/phosphorus-doped graphene and ZnO monolayer to enhance adsorption properties for toxic gases

Electronic and adsorption properties of the zigzag‐edged triangle graphene nanosheets

(2021) Jijun Ding et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Pd and Pt decorated GeSe monolayers as promising materials for SOF2 and SO2F2 sensing

(2021) Yao Wang et al.   APPLIED SURFACE SCIENCE

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

(2020) Xin Gao et al.   Nanomaterials

Observation of Switchable Dual-Conductive Channels and Related Nitric Oxide Gas-Sensing Properties in the N-rGO/ZnO Heterogeneous Structure

(2020) Junwen Qiu et al.   ACS Applied Materials & Interfaces

Adsorption of C2H2, CH4 and CO on Mn-doped graphene: Atomic, electronic, and gas-sensing properties

(2020) Yingang Gui et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Synthesis and characterization of Cu-doped ZnO/RGO nanocomposites for room-temperature H2S gas sensor

(2020) Prashant Shivaji Shewale et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Investigation on tunable electronic properties of semiconducting graphene induced by boron and sulfur doping

(2020) Yongfeng Qu et al.   APPLIED SURFACE SCIENCE

Structural and electronic properties of CO and NO gas molecules on Pd-doped vacancy graphene: A first principles study

(2019) M.S.M. Shukri et al.   APPLIED SURFACE SCIENCE

Sensing and absorbing of sulfur mustard using Pt-decorated graphene from first-principles calculations

(2019) Xiaoying Hu et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Adsorption behavior of graphene-like ZnO monolayer with oxygen vacancy defects for NO2: A DFT study

(2019) Haixia Chen et al.   SUPERLATTICES AND MICROSTRUCTURES

Janus PtSSe and graphene heterostructure with tunable Schottky barrier

(2019) Liemao Cao et al.   APPLIED PHYSICS LETTERS

Adsorption of different PAM structural units on kaolinite (0 0 1) surface: Density functional theory study

(2019) Bao Ren et al.   APPLIED SURFACE SCIENCE

Adsorption of diatomic molecules on graphene, h-BN and their BNC heterostructures: DFT study

(2019) I.K. Petrushenko et al.   DIAMOND AND RELATED MATERIALS

Adsorption of CO, NO, and NH3 on ZnO monolayer decorated with noble metal (Ag, Au)

(2019) Yongfeng Qu et al.   APPLIED SURFACE SCIENCE

Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe: a first-principles study

(2018) Andrey A. Kistanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption and dissociation of CH4 on graphene: A density functional theory study

(2018) Kun Li et al.   APPLIED SURFACE SCIENCE

The adsorption of CO and NO on the MoS 2 monolayer doped with Au, Pt, Pd, or Ni: A first-principles study

(2016) Dongwei Ma et al.   APPLIED SURFACE SCIENCE

A theoretical study of gas adsorption on silicene nanoribbons and its application in a highly sensitive molecule sensor

(2016) S. M. Aghaei et al.   RSC Advances

Tunable electronic and magnetic properties of graphene-like ZnO monolayer upon doping and CO adsorption: a first-principles study

(2014) Yong-Hui Zhang et al.   Journal of Materials Chemistry A

Work Function Engineering of Graphene

(2014) Rajni Garg et al.   Nanomaterials

Reduced emissions of CO2, NOx, and SO2from U.S. power plants owing to switch from coal to natural gas with combined cycle technology

(2014) J. A. de Gouw et al.   Earths Future

Electronic and magnetic properties of all 3dtransition-metal-doped ZnO monolayers

(2013) Juan Ren et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Effects of the electric field on the properties of ZnO–graphene composites: a density functional theory study

(2013) Wei Geng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hybrid density functional study of band alignment in ZnO–GaN and ZnO–(Ga1−xZnx)(N1−xOx)–GaN heterostructures

(2012) Zhenhai Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

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

Tuning the Graphene Work Function by Electric Field Effect

(2009) Young-Jun Yu et al.   NANO LETTERS

First-principles study of zinc oxide honeycomb structures

(2009) M. Topsakal et al.   PHYSICAL REVIEW B

Adsorption of Gas Molecules on Graphene Nanoribbons and Its Implication for Nanoscale Molecule Sensor

(2008) Bing Huang et al.   Journal of Physical Chemistry C

Electronic structure of ZnO:GaN compounds: Asymmetric bandgap engineering

(2008) Muhammad N. Huda et al.   PHYSICAL REVIEW B

Adsorption ofH2O,NH3, CO,NO2, and NO on graphene: A first-principles study

(2008) O. Leenaerts et al.   PHYSICAL REVIEW B