CO2 chemisorption and dissociation on flat and stepped transitionmetal surfaces

報告題目：CO2 chemisorption and dissociation on flat and stepped transitionmetal surfaces

報告人：金偉

報告時間：2022年12月10日（周六）下午20:00

報告地點：6C-406

主辦單位：理學院

報告人簡介：

    金偉，博士，物理學博士，畢業于電子科技大學，碩博連讀期間主要從事離子電池電極材料方面的研究與結構設計，美國新墨西哥大學公派聯合培養博士，出國期間主要進行有關固體表面化學反應的相關研究。目前研究方向主要包括離子電池電極材料和表面電催化，在該領域以第一作者身份發表SCI收錄論文8篇，參與國家自然基金一項、省部級基金一項。

內容簡介：

      As a promising and practical way to decrease CO2 emissions, the conversion of CO2 to value-added chemicals hasreceived significant recent attention. The activation of CO2 on catalyst surfaces might proceed via a chemisorptionstate with a bent CO2 configuration, in which substrate electrons are transferred into the antibondingorbital of the CO2 adsorbate. Based on density functional theory calculations, we present an extensive survey ofCO2 chemisorption and dissociation on flat and stepped surfaces of several transition metals. The binding energyof chemisorbed CO2 is closely correlated with the extent of electron transfer from the metal to CO2, as evidencedby a linear relationship found between the CO2 adsorption energy and its Bader charge. Transition state scaling(TSS）correlations between binding energies of transition states and binding energies of either initial or finalstates are found to exist for the dissociation of the chemisorbed CO2 on flat and stepped surfaces, which can beused to predict the efficacies of the catalysts. Our results show that defect sites at stepped surfaces have a stronginfluence on CO2 chemical activation and dissociation