Gas Sensing Properties and Mechanism of Nano-SnO₂-Based Sensor for Hydrogen and Carbon Monoxide

Table 1

Displacement of surface atoms along the (110) direction.

	O2c	O3c	Sn5c	Sn6c
DFT (GGA-RPBE)	0.04	0.16	−0.10	0.18
DFT (GGA-PBE) [32]	0.03	0.135	−0.092	0.15
DFT (GGA-PBE) [26]	0.09	0.18	−0.11	0.22
DFT (B3LYP) [23]	0.02	0.14	−0.12	0.26