For adsorption performance and response sensitivity, dynamically reconstructing the material surface to modulate the coordination environment of different metal adsorption centers is particularly important. Here, we employed a C 3 N monolayer incorporated with 3d, 4d, and 5d transition metals to adsorb carbon monoxide (CO) and CH4 gas molecules, aiming to reveal how changes in the coordination environment induced by different transition metals affect adsorption capabilities. Through theoretical calculations, we found that introducing transition metal (TM) elements into the adsorption processes of CO and CH 4 molecules enhances the electron transfer capability between the substrate material and the gas molecules, thereby improving the adsorption capacity for these gases.
Wang et al. (Fri,) studied this question.
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