Modulation effect of S vacancy and Mo edge on the adsorption and dissociation behaviors of toxic gas (H2S, SO2) molecules on MoS2 monolayer

2021 ◽  
Author(s):  
Min Huang ◽  
Dinesh Acharya ◽  
Songtao Wu
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Modulation Effect ◽  
Mos2 Monolayer ◽  
Toxic Gases ◽  
Toxic Gas ◽  
Adsorption And Dissociation

This study focus on the modulation effects of S vacancy and Mo edges on the adsorption and dissociation behaviors of toxic gases (H2S and SO2) on MoS2 by first-principles calculations....

scholarly journals Rh-doped MoSe2 as a toxic gas scavenger: a first-principles study

2019 ◽  
Vol 1 (2) ◽  
pp. 772-780 ◽  
Author(s):  
Hao Cui ◽  
Guozhi Zhang ◽  
Xiaoxing Zhang ◽  
Ju Tang
Keyword(s):  
Gas Sensor ◽  
First Principles ◽  
Potential Application ◽  
Stable Configuration ◽  
First Principles Study ◽  
Toxic Gases ◽  
Toxic Gas

Using first-principles theory, we investigated the most stable configuration for the Rh dopant on a MoSe2 monolayer, and the interaction of the Rh-doped MoSe2 (Rh-MoSe2) monolayer with four toxic gases (CO, NO, NO2 and SO2) to exploit the potential application of the Rh-MoS2 monolayer as a gas sensor or adsorbent.

scholarly journals Ferrimagnetic half-metallic properties of Cr/Fe δ doped MoS2 monolayer

RSC Advances ◽  
2017 ◽  
Vol 7 (33) ◽  
pp. 20116-20122 ◽  
Author(s):  
M. D. Xie ◽  
C. G. Tan ◽  
Pan Zhou ◽  
J. G. Lin ◽  
L. Z. Sun
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

From first-principles calculations, Cr/Fe δ-type doping effectively modulates electronic and magnetic properties of monolayer MoS2. Compared with ferromagnetic half-metallic Fe δ-type doped MoS2, Cr and Fe alternately δ-type codoped MoS2 is ferrimagnetic and half-metallic.

Methanol Adsorption and Dissociation on TiO2(110) from First Principles Calculations

2007 ◽  
Vol 111 (27) ◽  
pp. 10023-10028 ◽  
Author(s):  
R. Sánchez de Armas ◽  
J. Oviedo ◽  
M. A. San Miguel ◽  
J. F. Sanz
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Methanol Adsorption ◽  
Adsorption And Dissociation

Influence of strain on water adsorption and dissociation on rutile TiO2(110) surface

2016 ◽  
Vol 18 (22) ◽  
pp. 14833-14839 ◽  
Author(s):  
Long Yang ◽  
Da-Jun Shu ◽  
Shao-Chun Li ◽  
Mu Wang
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Applied Strain ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Adsorption And Dissociation

The influence of externally applied strain on water adsorption and dissociation on a defect-free rutile TiO2(110) surface is studied by using first-principles calculations.

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...

scholarly journals Adsorption and dissociation of H2O monomer on ceria(111): Density functional theory calculations

2020 ◽  
Vol 34 (24) ◽  
pp. 2050254 ◽  
Author(s):  
Shuangxi Wang ◽  
Ping Zhang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Adsorption And Dissociation ◽  
Reduced Surface

The adsorption properties of isolated H2O molecule on stoichiometric and reduced ceria(111) surfaces are theoretically investigated by first-principles calculations and molecular dynamics simulations. We find that the most stable adsorption configurations form two hydrogen bonds between the adsorbate and substrate. The water molecule is very inert on the stoichiometric surface unless up to a high temperature of 600 K. For the reduced surface, we find that the oxygen vacancy enhances the interaction. Moreover, simulations at low temperature of 100 K confirm that it is facilitated for water to dissociate into H and OH species.

scholarly journals NO reduction over an Al-embedded MoS2 monolayer: a first-principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (67) ◽  
pp. 38973-38981 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Safa Heydari
Keyword(s):  
First Principles ◽  
No Reduction ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Mos2 Monolayer ◽  
Novel Catalyst

By performing first-principles calculations, we introduce a stable and novel catalyst for the conversion of NO and CO molecules into N2O and CO2 using Al-doped MoS2.

scholarly journals First-Principles Insight into Pd-Doped C3N Monolayer as a Promising Scavenger for NO, NO2 and SO2

Nanomaterials ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 1267
Author(s):  
Ruochen Peng ◽  
Qu Zhou ◽  
Wen Zeng
Keyword(s):  
Gas Sensor ◽  
First Principles ◽  
Gas Adsorption ◽  
Binding Energies ◽  
Sensing Mechanism ◽  
Toxic Gases ◽  
Application Potential ◽  
Toxic Gas ◽  
No2 Adsorption ◽  
Adsorption Systems

The adsorption and sensing behavior of three typical industrial toxic gases NO, NO2 and SO2 by the Pd modified C3N monolayer were studied in this work on the basic first principles theory. Meanwhile, the feasibility of using the Pd doped C3N monolayer (Pd-C3N) as a sensor and adsorbent for industrial toxic gases was discussed. First, the binding energies of two doping systems were compared when Pd was doped in the N-vacancy and C-vacancy sites of C3N to choose the more stable doping structure. The result shows that the doping system is more stable when Pd is doped in the N-vacancy site. Then, on the basis of the more stable doping model, the adsorption process of NO, NO2 and SO2 by the Pd-C3N monolayer was simulated. Observing the three gases adsorption systems, it can be found that the gas molecules are all deformed, the adsorption energy (Ead) and charge transfer (QT) of three adsorption systems are relatively large, especially in the NO2 adsorption system. This result suggests that the adsorption of the three gases on Pd-C3N belongs to chemisorption. The above conclusions can be further confirmed by subsequent deformable charge density (DCD) and density of state (DOS) analysis. Besides, through analyzing the band structure, the change in electrical conductivity of Pd-C3N after gas adsorption was studied, and the sensing mechanism of the resistive Pd-C3N toxic gas sensor was obtained. The favorable adsorption properties and sensing mechanism indicate that the toxic gas sensor and adsorbent prepared by Pd-C3N have great application potential. Our work may provide some guidance for the application of a new resistive sensor and gas adsorbent Pd-C3N in the field of toxic gas monitoring and adsorption.

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