Another pertinent issue relates to selectivity. Mo-bearing TMDs exhibit exceptionally high sensitivity specifically to NO 2 . While this attribute enhances their selectivity for NO 2 , it simultaneously restricts the broader utility of TMD-based sensors in gas sensing applications. In response, substantial research efforts have been directed toward computational studies aimed at modulating sensitivity in order to customize the sensitivity and selectivity of TMD sheets. One of the most extensively investigated strategies for Mo-bearing TMDs involves substitutional doping at chalcogen sites, as detailed in Table . For certain adsorption systems, this approach has demonstrated significant advantages, such as improved molecule-sheet charge transfers and enhanced selectivity while maintaining minimal impact on molecule binding and desorption rates . However, a considerable number of studies have shown that doping strategies can lead to chemisorption of the adsorbed molecules , unintentionally rendering them more suitable for surface catalysis rather than gas sensing. While strong interactions often coincide with substantial charge transfer, these strong bonds can impede reasonable desorption rates unless heated, akin to MOS sensors. Conversely, chemical bonding has frequently altered adsorbed molecules, resulting in their dissociation or notable changes in their structure, and thus lowering activation barriers for reaction occurring on doped TMD surfaces. Nevertheless, despite the extensive research into molecule adsorption on doped TMD surfaces, computational studies have not yet established definitive guiding principles for designing sheets with the desired chemical activity. This is partly due to the limited scope of previous investigations, which typically focused on a few dopants with the hope of achieving significant improvements in adsorption parameters for specific molecules. Therefore, the question of why specific dopants enhance or affect molecule-sheet interactions while others do not often goes unanswered. Likewise, the extent to which the reported strategies can be considered truly optimal for their intended purposes remains somewhat speculative. Consequently, there is a pressing need for a more comprehensive examination of doping effects, with the aim of discerning overarching trends between dopants and their impact on adsorption.