Theoretical Study of 3d VIII Atom-Decorated γ-Graphyne for Adsorbing and Detecting Heptafluoroisobutyronitrile

Recently, Heptafluoroisobutyronitrile (C4F7N) has received widespread attention in replacing one of the most greenhouse-insulating gas, SF6. However, gas leakage is incredibly harmful to health operational personnel and security industry production, developing C4F7N detection technology great necessity. In this work, adsorption properties, as well sensing performance on 3d VIII atom-decorated γ-graphyne (γ-GY), were theoretically discussed. The structures, energies, electron transfer, distance, distribution, electronic properties compared. results show that introduction Fe Co atom enhance chemisorption C4F7N, brings maximum redistribution Fe/γ-GY among three TM/γ-GY. Only leads vanishing magnetic moment creates a band gap. For different modifications γ-GY, chemical interactions are highly related overlapping transition metal N 2p orbitals density states. Co/γ-GY causes change work function from 5.06 eV 5.26 eV. addition, based structure, function, desorption γ-GY evaluated order promote experimental exploration development high-performance sensors.