Among the effective ways to modify graphene and expand its applications is the adoption of a self-assembly method to adsorb active atoms. Here, we report a density functional theory study of the effects on formaldehyde adsorption when lithium-decorated graphene is further decorated with chlorine. The calculation results show that the adsorption of chlorine atoms can significantly reduce charge accumulation on the lithium-decorated side of the graphene surface, improve the cationic environment of the lithium adatoms and promote the adsorption of formaldehyde gas molecules. This method of modifying graphene may be useful in the production of novel graphene-based gas sensors.

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氯吸附原子对锂修饰石墨烯的甲醛吸附作用：DFT研究

修饰石墨烯并扩展其应用的有效方法之一是采用自组装方法吸附活性原子。在这里，我们报道了当锂装饰的石墨烯进一步用氯装饰时对甲醛吸附影响的密度泛函理论研究。计算结果表明，氯原子的吸附可以显着减少石墨烯表面锂装饰侧的电荷积累，改善锂原子的阳离子环境，促进甲醛气体分子的吸附。这种改性石墨烯的方法可能在生产新型基于石墨烯的气体传感器中有用。