CO2 chemisorption and dissociation on flat and stepped transitionmetal surfaces

报告题目：CO2 chemisorption and dissociation on flat and stepped transitionmetal surfaces

报告人：金伟

报告时间：2022年12月10日（周六）下午20:00

报告地点：6C-406

主办单位：理学院

报告人简介：

    金伟，博士，物理学博士，毕业于电子科技大学，硕博连读期间主要从事离子电池电极材料方面的研究与结构设计，美国新墨西哥大学公派联合培养博士，出国期间主要进行有关固体表面化学反应的相关研究。目前研究方向主要包括离子电池电极材料和表面电催化，在该领域以第一作者身份发表SCI收录论文8篇，参与国家自然基金一项、省部级基金一项。

内容简介：

      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