.png){kind=icon}
.png){kind=icon}
Return
Regulation mechanism for HCN and CNCl adsorption and sensing properties on transition metal-doped double-vacancy graphene: a first-principles study
.png){kind=icon}
PRE
AI
X
Y
C
W
Z
J
魏
DOI：10.1088/1361-6463/ae5d50.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
With the continuous advancement of industrialization, real-time monitoring of toxic industrial emissions (HCN and CNCl) has become a critical component in ensuring operational safety. Based on first-principles calculations, this work systematically investigates the microscopic adsorption mechanisms and sensing performance of transition metal-doped divacancy graphene (TM-DVG) toward the aforementioned gases. The results demonstrate that the introduction of TM atoms significantly enhances the interaction between the sensitive material and gas molecules, with the adsorption strength regulated by the competitive mechanism between bonding and antibonding states. Calculations of adsorption energy, charge transfer, work function, and desorption time reveal that Fe-DVG exhibits moderate adsorption energies for HCN and CNCl in accordance with the Sabatier principle (−0.932 eV and −0.943 eV, respectively), significant work function changes (1.313 eV and 1.419 eV, respectively), and relatively fast recovery times at room temperature (454 s and 695 s), thereby achieving high sensitivity and excellent sensing reversibility. Further electronic structure analysis reveals that, upon adsorption of the same gas molecule on the sensing material surface, although both the π-type highest occupied molecular orbital (HOMO) and σ-type (HOMO-1) orbitals of the gas molecule satisfy the symmetry-matching condition with the active orbitals of the sensing material (dyz, dxz, and dz2), the σ-dz2 coupling mode exhibits significantly stronger orbital interaction than the π-dyz/dxz coupling due to its maximal orbital overlap. This finding not only elucidates the fundamental mechanism underlying the differential contributions of molecular orbitals during the adsorption process, but also provides a theoretical foundation for the design of next-generation high-performance field-effect transistor gas sensors.
Keywords:
transition metal-doped graphene
toxic gas sensing
adsorption mechanism
first-principles calculations
field-effect transistor sensors
Journal
J
IF:
3.2
Papers:
726
Citations:
0
Organization
Cited Papers