杂原子
石墨烯
密度泛函理论
吸附
分子
铜
硫黄
无机化学
铂金
兴奋剂
金属
材料科学
钯
氢
化学
物理化学
计算化学
催化作用
纳米技术
有机化学
光电子学
戒指(化学)
标识
DOI:10.1021/acs.jpcc.6b06131
摘要
The adsorption of the hydrogen peroxide (H2O2) molecule, which is known as the common form of reactive oxygen species in living cells, was investigated theoretically over pure graphene and heteroatom- (nitrogen-, boron-, and sulfur-) and metal-atom- (silver-, gold-, copper-, palladium-, and platinum-) doped graphene surfaces using the density functional theory (DFT) method. This study involved the optimization of pure and doped graphene surfaces, adsorption of the gas molecule on top of the doped atoms and neighboring carbon atoms, and analysis of the behavior of the gas molecule over the various adsorption sites. First-principles calculations revealed that the copper-doped and silver-doped graphene surfaces are the most thermodynamically favorable surfaces for the direct formation of water molecules. Moreover, the sulfur-doped surface exhibits a superior performance among the heteroatom-doped surfaces. Additionally, the gap between the orbital energies of the system was found to have an effect on the surface behavior of the H2O2 molecule.
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