4.4 Article

Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment

期刊

出版社

ELSEVIER
DOI: 10.1016/j.comptc.2022.113701

关键词

CO2 Capture; Gold-Platinum Clusters; Electrocatalysis; DFT

资金

  1. Department of Science and Technology, Government of India [DST/INSPIRE/04/2018/002482]

向作者/读者索取更多资源

Using ab initio density functional theory, we investigated the ability of a subnanometer bimetallic Au19Pt cluster to adsorb and activate CO2 molecules in an aqueous electrochemical environment. Our study revealed that, in water, Au19Pt obtains a negative charge and selectively promotes the adsorption and activation of CO2 through electron transfer and hybridization of oxygen p-orbitals and partially filled platinum d-orbitals. Remarkably, Pt acts as a collector of negative charge and behaves as a CO2-activating single-atom catalyst embedded within a robust Au-20-like framework, suggesting the potential of Au19Pt as a candidate for CO2 mitigation.
We employ ab initio density functional theory based method to investigate the ability of a subnanometer bimetallic Au19Pt cluster to adsorb and activate a CO2 molecule in an aqueous electrochemical environment. We find that, in water, Au19Pt gets negatively charged at zero bias and selectively promotes the adsorption and activation of the CO2 molecule via electron transfer and through the hybridization of oxygen p-orbitals and partially filled platinum d-orbitals. Notably, Pt acts as a collector of negative charge and behaves as a CO2-activating single-atom catalyst embedded within a robust Au-20-like framework, thus suggesting Au19Pt as a potential candidate for CO2 mitigation.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.4
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据