Abstract The geometric structures, adsorption energies and energy barriers are determined to comprehend XO 2 (X = C, N, S) gases adsorption and dissociation on pristine and defective graphene supported Pt13 using density functional theory. The pristine graphene supported Pt13 has stronger adsorption capacity for XO 2 gases compared with that of XO 2 on defective graphene supported Pt13. It is more morphological changes of Pt13 and more electron transfer between XO 2 and Pt13 that lead to the stronger adsorption of XO 2 on pristine graphene supported Pt13. The energy barriers of XO 2 on pristine graphene supported Pt13 are also smaller than that of XO 2 on defective graphene supported Pt13, which indicates that the dissociation of XO 2 on pristine graphene supported Pt13 is more likely to occur.

中文翻译：

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XO2 (X = C, N, S) 气体在原始和缺陷石墨烯负载 Pt13 上的吸附和解离的比较研究

摘要 确定几何结构、吸附能和能量势垒，以利用密度泛函理论理解 XO 2 (X = C, N, S) 气体在原始和缺陷石墨烯支持的 Pt13 上的吸附和解离。与XO 2 在缺陷石墨烯负载的Pt13 上相比，原始石墨烯负载的Pt13 对XO 2 气体具有更强的吸附能力。正是 Pt13 的更多形态变化和 XO 2 和 Pt13 之间更多的电子转移导致 XO 2 在原始石墨烯支持的 Pt13 上的吸附更强。XO 2 在原始石墨烯负载的Pt13 上的能垒也小于XO 2 在缺陷石墨烯负载的Pt13 上的能量势垒，这表明XO 2 在原始石墨烯负载的Pt13 上更容易发生解离。