Superior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications

2017 ◽  
Vol 5 (22) ◽  
pp. 5365-5371 ◽  
Author(s):  
E. Montes ◽  
U. Schwingenschlögl
Keyword(s):  
First Principles ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Sensing Applications ◽  
Adsorption Of Co

On the basis of first principles calculations, we study the adsorption of CO, CO2, NH3, NO, and NO2 molecules on armchair and zigzag blue phosphorus nanotubes.

First-principles calculations combined with experiments to study the gas-sensing performance of Zn-substituted SnS

2020 ◽  
Vol 22 (31) ◽  
pp. 17513-17522
Author(s):  
Yuxiang Qin ◽  
Peilun Qiu ◽  
Yinan Bai
Keyword(s):  
First Principles ◽  
Gas Sensing ◽  
Group Iv ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Group ◽  
Sensing Applications ◽  
Sensing Performance

Two-dimensional group-IV monochalcogenides MX (M = Ge, and Sn; X = S, and Se) are explored for theirpotential in gas-sensing applications.

First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites

2020 ◽  
Vol 22 (46) ◽  
pp. 27163-27172
Author(s):  
Jongwoo Park ◽  
Yu-Ning Wu ◽  
Wissam A. Saidi ◽  
Benjamin Chorpening ◽  
Yuhua Duan
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Gas Sensing ◽  
Optical Responses ◽  
Sensing Applications ◽  
Optical Gas Sensing ◽  
The Impact

We explore via first-principles the impact of oxygen vacancies on the electronic structure and optical responses of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites, which provides a reference for optical gas sensing applications.

Electronic structure of molecular hydrogen in MoS2 nanopores

2021 ◽  
Author(s):  
Murilo Kendjy ◽  
Andreia Luisa da Rosa ◽  
Th. Frauenheim
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Molecular Hydrogen ◽  
High Selectivity ◽  
Hydrogen Adsorption ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Dna Translocation ◽  
Metallic Behavior ◽  
Adsorption Energies

Abstract Atom controlled sub-nanometer MoS2 pores have been recently fabricated with promising applications, such gas sensing, hydrogen storage and DNA translocation. In this work we carried out first-principles calculations of hydrogen adsorption in tiny MoS2 nanopores. Some of the pores show metallic behavior whereas others have a sizeable band gap. Whereas adsorption of molecular hydrogen on bare pores are dominated by physisorption, adsorption in the nanopores show chemisorption behavior with high selectivity depending on the pore inner termination. Finally, we show that functionalization with copper atoms leads to does not improve dignificantly the adsorption energies of selected pores.selected pores.

Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayer

2021 ◽  
Author(s):  
Jia-Xing Guo ◽  
Shao-Yi Wu ◽  
Siying Zhong ◽  
Gao-Jun Zhang ◽  
Xing-Yuan Yu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Co Oxidation ◽  
First Principles ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Highly Active ◽  
Gas Molecules ◽  
Toxic Gas

From the first-principles calculations, the transition-metal (TM) atoms (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH3 and H2S) adsorbed on Ni-MoSSe monolayer and CO catalytic...

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