Molybdenum Trioxide (α-MoO3) Nanoribbons for Ultrasensitive Ammonia (NH3) Gas Detection: Integrated Experimental and Density Functional Theory Simulation Studies

2019 ◽  
Vol 11 (11) ◽  
pp. 10697-10706 ◽  
Author(s):  
Dongwook Kwak ◽  
Mengjing Wang ◽  
Kristie J. Koski ◽  
Liang Zhang ◽  
Henry Sokol ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molybdenum Trioxide ◽  
Gas Detection ◽  
Simulation Studies ◽  
Functional Theory

Adsorption of gas molecules on a manganese phthalocyanine molecular device and its possibility as a gas sensor

2018 ◽  
Vol 20 (3) ◽  
pp. 2048-2056 ◽  
Author(s):  
Dongqing Zou ◽  
Wenkai Zhao ◽  
Bin Cui ◽  
Dongmei Li ◽  
Desheng Liu
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Gas Detection ◽  
Function Technique ◽  
Molecular Device ◽  
Functional Theory ◽  
Gas Molecules ◽  
Different Gases ◽  
Non Equilibrium Green’S Function

A theoretical investigation of the gas detection performance of manganese(ii) phthalocyanine (MnPc) molecular junctions for six different gases (NO, CO, O2, CO2, NO2, and NH3) is executed through a non-equilibrium Green's function technique in combination with spin density functional theory.

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