In this article,
the adsorption of NO
x
(x = 1, 2) gas molecules on the (001) surface of
CoFeMnSi quaternary Heusler alloys has been investigated theoretically
with density functional theory (DFT) calculations. The adsorption
strength was estimated with adsorption energy (E
a), magnitude of charge transfer (ΔQ), charge density difference (CDD), minimum distance between molecule
and surface (d), and adsorption mechanism was analyzed
with density of states. The results showed that unlike half-metallic
nature of the bulk phase, the pristine CoFeMnSi(001) surface exhibited
metallic character caused by the emergence of electronic states of
the atoms in the top-most layer of the surface. It was found that
both NO and NO2 molecules undergo chemical adsorption and
strongly interact with the surface evidenced by the large value of E
a and ΔQ. In particular,
the NO
x
molecule dissociates into N and
O atoms for some adsorption configurations. Bader charge analysis
reveals that NO
x
molecules act as charge
acceptors by drawing charge from the surface atoms through p–d
hybridization. Such findings might be useful in the development of
Heusler alloys based gas sensors.