Cu‐Doped MoSi 2 N 4 Monolayer as a Potential NH 3 Sensor

RF Sputtered Nb-Doped MoS2 Thin Film for Effective Detection of NO2 Gas Molecules: Theoretical and Experimental Studies

(2022) Sankar Ganesh Ramaraj et al.   ACS Omega

The catalytic mechanism of CO2 electrochemical reduction over transition metal-modified 1T'-MoS2 monolayers

(2022) Yaoyao Linghu et al.   APPLIED SURFACE SCIENCE

Transition-metal single atom catalyst embedded in C2N for toxic-gas reduction reaction and selective gas-sensing application: Atomic-scale study

(2022) Saba Khan et al.   APPLIED SURFACE SCIENCE

Outstanding Performance of Transition-Metal-Decorated Single-Layer Graphene-like BC6N Nanosheets for Disease Biomarker Detection in Human Breath

(2021) Aref Aasi et al.   ACS Omega

Capture and separation of CO2 on BC3 nanosheets: A DFT study

(2021) Houyong Yang et al.   CHINESE CHEMICAL LETTERS

Sensitive SO2 gas sensor utilizing Pt-doped graphene nanoribbon: First principles investigation

(2021) Ehab Salih et al.   MATERIALS CHEMISTRY AND PHYSICS

Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer

(2021) A. Bafekry et al.   APPLIED SURFACE SCIENCE

Single Ni atom doped WS2 monolayer as sensing substrate for dissolved gases in transformer oil: A first-principles study

(2021) Dachang Chen et al.   APPLIED SURFACE SCIENCE

LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

(2020) Ryky Nelson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

High-Valent Nickel Promoted by Atomically Embedded Copper for Efficient Water Oxidation

(2020) Mei Han et al.   ACS Catalysis

Adsorption characteristics of acid gases (NO, NO2, SO2 and SO3) on different single-atom nickel adsorbent: A first-principles study

(2020) Zhengyang Gao et al.   APPLIED SURFACE SCIENCE

Chemical vapor deposition of layered two-dimensional MoSi2N4 materials

(2020) Yi-Lun Hong et al.   SCIENCE

Advanced Micro- and Nano-Gas Sensor Technology: A Review

(2019) Haleh Nazemi et al.   SENSORS

1T′-MoS2, A Promising Candidate for Sensing NOx

(2019) Yaoyao Linghu et al.   Journal of Physical Chemistry C

Adsorption characteristic of Rh-doped MoSe2 monolayer towards H2 and C2H2 for DGA in transformer oil based on DFT method

(2019) Yongze Zhang et al.   APPLIED SURFACE SCIENCE

C2N monolayer as NH3 and NO sensors: A DFT study

(2019) Yongliang Yong et al.   APPLIED SURFACE SCIENCE

Electric field-modulated high sensitivity and selectivity for NH3 on α-C2N2 nanosheet: Insights from DFT calculations

(2019) C. He et al.   APPLIED SURFACE SCIENCE

Cu@g-C3N4: An Efficient Single-Atom Electrocatalyst for NO Electrochemical Reduction with Suppressed Hydrogen Evolution

(2019) Qian Wu et al.   Journal of Physical Chemistry C

Gas Molecules on Defective and Nonmetal-Doped MoS2 Monolayers

(2019) Yaoyao Linghu et al.   Journal of Physical Chemistry C

Selective gas adsorption and I–V response of monolayer boron phosphide introduced by dopants: A first-principle study

(2018) Yongfa Cheng et al.   APPLIED SURFACE SCIENCE

A Co–N4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study

(2018) Zhongxu Wang et al.   Journal of Materials Chemistry A

Monolayer GeS as a potential candidate for NO2 gas sensors and capturers

(2018) Shuhong Ma et al.   Journal of Materials Chemistry C

Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF6 decompositions based on first-principle study

(2018) Dachang Chen et al.   JOURNAL OF HAZARDOUS MATERIALS

A MnN4 moiety embedded graphene as a magnetic gas sensor for CO detection: A first principle study

(2018) Sarawoot Impeng et al.   APPLIED SURFACE SCIENCE

Influence of Al doping on the structural, morphological, optical, and gas sensing properties of ZnO nanorods

(2017) R. Sankar ganesh et al.   JOURNAL OF ALLOYS AND COMPOUNDS

High-response NO 2 resistive gas sensor based on bilayer MoS 2 grown by a new two-step chemical vapor deposition method

(2017) Tingting Xu et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Effect of H2 and NH3 Adsorption on Electronic Transport Properties of SiC Nanowires: A DFT Analysis

(2017) R. Vasumathi et al.   JOURNAL OF ELECTRONIC MATERIALS

H2S and NH3 adsorption characteristics on CoO nanowire molecular device – A first-principles study

(2015) S. Sriram et al.   CHEMICAL PHYSICS LETTERS

High-Performance Chemical Sensing Using Schottky-Contacted Chemical Vapor Deposition Grown Monolayer MoS2 Transistors

(2014) Bilu Liu et al.   ACS Nano

DFT-D3 Study of Some Molecular Crystals

(2014) Jonas Moellmann et al.   Journal of Physical Chemistry C

High-Performance Sensors Based on Molybdenum Disulfide Thin Films

(2013) Kangho Lee et al.   ADVANCED MATERIALS

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fabrication of Single- and Multilayer MoS2 Film-Based Field-Effect Transistors for Sensing NO at Room Temperature

(2011) Hai Li et al.   Small

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