X-SnSe (X=Co and Cr):A potential gas sensor and scavenger candidate for energy and power equipment characteristic gases (H₂, CO, CO₂, CH₄, and C₂H₂)

Abstract

With the widespread application of novel energy and power equipment, the selective monitoring of characteristic state gases (H₂, CH₄, C₂H₂, CO, CO₂) has gained increasing importance. This study employs density functional theory to investigate the adsorption mechanisms and electronic behaviors of Cr- and Co-doped two-dimensional Sn-vacancy SnSe monolayer sensing materials toward five characteristic gases in energy and power equipment. The results demonstrate that the geometric configurations formed by transition metal atoms (Cr and Co) resemble the original Sn atomic arrangement in the SnSe matrix. Prior to modification, all five gases exhibited weak physical adsorption interactions. While the adsorption performance ranking remained consistent before and after Cr modification, it differed following Co doping, accompanied by significant enhancement of DOS near the Fermi level. The X-SnSe (X=Cr and Co) systems demonstrate selective adsorption capabilities for different gas detection requirements in energy and power equipment, as evidenced by distinct WF variations and LUMOHOMO energy distribution patterns. Furthermore, X-SnSe (X=Cr and Co) materials exhibit adaptable application potential as adsorbents or sensors across varying operational temperatures, thereby expanding their utility scenarios for diverse detection requirements in energy and power equipment.