“…33 It is known that vacancies, substitutional doping or adsorption of foreign atoms could be effective strategies to dramatically enhance the sensing ability of nanomaterials to gas molecules, such as transition metal embedded graphene 34 and phospohorene substitutionally doped by alkali atom and transition metals exhibiting high-performance on catalyst and small gas sensing, 35 as well as TMD monolayer decorated by Pt and Au as promising candidate for efficient gas sensors. [36][37][38] Recently, based on First-principles calculations Ren and co-workers reported that atomic doping could signicantly improve the hydrogen evolution reaction (HER) performance of biphenylene, such as the barrier for HER is only −0.03 eV for Fe doping case. 39 Besides, Zheng et al found that the introduction of Ga or N vacancies can signicantly facilitated the adsorption strength of CO, NH 3 , NO, and NO 2 on defective g-GaN with larger adsorption energy and more signicant charge transfer than that on pristine g-GaN.…”