CO and CO2 adsorption performance of transition metal-functionalized germanene

Akari Narayama Sosa; Álvaro Miranda; Luis Antonio Pérez; Alejandro Trejo; Miguel Cruz-Irisson

doi:10.1016/j.matlet.2021.130201

CO and CO₂ adsorption performance of transition metal-functionalized germanene

Akari Narayama Sosa, Álvaro Miranda, Luis Antonio Pérez, Alejandro Trejo, Miguel Cruz-Irisson

Escuela Superior de Ingeniería Mecánica y Eléctrica (ESIME), Unidad Culhuacán

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

In this work, the pristine and transition metal (TM)-functionalized germanene are investigated for sensing applications. Firstly, the detection of CO and CO₂ molecules by pristine germanene is considered, and the numerical results show that adsorption energy values are in the physisorption range. Then, the adsorption of CO and CO₂ molecules on Cu-, Ag-, and Au-functionalized germanene is studied. Results show that germanene functionalization with TM atoms considerably improves the interaction towards CO molecule when bound through the C atom [CO(C)], in the chemisorption range. On the other hand, numerical results show that the germanene sensing capabilities for the CO(O) and CO₂ molecules do not improve with TM, these were adsorbed in the physisorption interval. Results suggest that the TM-functionalized germanene can have potential uses in CO sensing.

Original language	English
Article number	130201
Journal	Materials Letters
Volume	300
DOIs	https://doi.org/10.1016/j.matlet.2021.130201
State	Published - 1 Oct 2021

Keywords

2D materials
Adsorption energy
DFT
Gas sensing
Germanene
Sensors

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10.1016/j.matlet.2021.130201

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title = "CO and CO2 adsorption performance of transition metal-functionalized germanene",

abstract = "In this work, the pristine and transition metal (TM)-functionalized germanene are investigated for sensing applications. Firstly, the detection of CO and CO2 molecules by pristine germanene is considered, and the numerical results show that adsorption energy values are in the physisorption range. Then, the adsorption of CO and CO2 molecules on Cu-, Ag-, and Au-functionalized germanene is studied. Results show that germanene functionalization with TM atoms considerably improves the interaction towards CO molecule when bound through the C atom [CO(C)], in the chemisorption range. On the other hand, numerical results show that the germanene sensing capabilities for the CO(O) and CO2 molecules do not improve with TM, these were adsorbed in the physisorption interval. Results suggest that the TM-functionalized germanene can have potential uses in CO sensing.",

keywords = "2D materials, Adsorption energy, DFT, Gas sensing, Germanene, Sensors",

author = "Sosa, {Akari Narayama} and {\'A}lvaro Miranda and P{\'e}rez, {Luis Antonio} and Alejandro Trejo and Miguel Cruz-Irisson",

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doi = "10.1016/j.matlet.2021.130201",

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T1 - CO and CO2 adsorption performance of transition metal-functionalized germanene

AU - Sosa, Akari Narayama

AU - Miranda, Álvaro

AU - Pérez, Luis Antonio

AU - Trejo, Alejandro

AU - Cruz-Irisson, Miguel

PY - 2021/10/1

Y1 - 2021/10/1

N2 - In this work, the pristine and transition metal (TM)-functionalized germanene are investigated for sensing applications. Firstly, the detection of CO and CO2 molecules by pristine germanene is considered, and the numerical results show that adsorption energy values are in the physisorption range. Then, the adsorption of CO and CO2 molecules on Cu-, Ag-, and Au-functionalized germanene is studied. Results show that germanene functionalization with TM atoms considerably improves the interaction towards CO molecule when bound through the C atom [CO(C)], in the chemisorption range. On the other hand, numerical results show that the germanene sensing capabilities for the CO(O) and CO2 molecules do not improve with TM, these were adsorbed in the physisorption interval. Results suggest that the TM-functionalized germanene can have potential uses in CO sensing.

AB - In this work, the pristine and transition metal (TM)-functionalized germanene are investigated for sensing applications. Firstly, the detection of CO and CO2 molecules by pristine germanene is considered, and the numerical results show that adsorption energy values are in the physisorption range. Then, the adsorption of CO and CO2 molecules on Cu-, Ag-, and Au-functionalized germanene is studied. Results show that germanene functionalization with TM atoms considerably improves the interaction towards CO molecule when bound through the C atom [CO(C)], in the chemisorption range. On the other hand, numerical results show that the germanene sensing capabilities for the CO(O) and CO2 molecules do not improve with TM, these were adsorbed in the physisorption interval. Results suggest that the TM-functionalized germanene can have potential uses in CO sensing.

KW - 2D materials

KW - Adsorption energy

KW - DFT

KW - Gas sensing

KW - Germanene

KW - Sensors

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DO - 10.1016/j.matlet.2021.130201

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SN - 0167-577X

VL - 300

JO - Materials Letters

JF - Materials Letters

M1 - 130201

ER -

CO and CO₂ adsorption performance of transition metal-functionalized germanene

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Keywords

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