Abstract: The mechanism and sensing properties of gas molecules CO and NO adsorption on the Pd doped AA-stacked bilayer graphene (Pd/BG) were investigated by using first-principles calculations based on density functional theory. After Pd atom replaces one carbon atom in the bilayer graphene, the stable Pd/BG systems can be formed for both the heteroatoms Pd protruding into (Pi) and protruding out (Po) of the interlayer region. The doped layer of bilayer graphene facilitates this region to react with approaching CO and NO molecules because of the higher chemical reactivity of doped Pd atom protrude out of the interlayer region. The doping of Pd atom changes the electronic properties of bilayer graphene. The most stable geometry structure of CO molecule is different from that of the NO molecule adsorption on the Pd/BG system with Po configuration. The CO molecule is at an angle to the graphene surface, while the NO molecules is almost completely perpendicular to the graphene surface. For the most stable structure, the adsorption of NO molecule is more stable than CO molecule on Pd/BG, and the adsorption energy indicate the chemical adsorption for the Po configuration but physical adsorption for the Pi configuration. The CO adsorbed Pd/BG system has dif-ferent electronic structure from that of the NO adsorbed Pd/BG system. After the adsorbing of CO molecule, the Pd/BG system changes from semi-conductive to metallic property, and the Pd/BG-CO system is nonmagnetic, while the Pd/BG-NO system has metallic property with larger magnetic moment. The variational electronic properties can be used to clarify the sensitivity of gas molecule adsorption onto Pd/BG system. Our researching results can provide theoretical basis and experimental guidance for the graphene-based gas sensors or detectors.
解忧, 曹松, 吴秀, 于冰艺, 王素芳. 双层石墨烯掺杂Pd对CO和NO的气敏特性研究[J]. 材料导报, 2021, 35(18): 18035-18039.
XIE You, CAO Song, WU Xiu, YU Bingyi, WANG Sufang. The Adsorption Properties of CO and NO on Pd Doped Bilayer Graphene. Materials Reports, 2021, 35(18): 18035-18039.
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2021, Vol. 35 
