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| 1 | 负载酞菁钴电催化CO_(2)还原的第一性原理研究显示文摘利用密度泛函理论研究了酞菁钴(CoPc)和五种不同载体(有金属活性中心的N掺杂的C材料(Ir-NC)、N掺杂的C材料(NC)、黑磷(BP)以及TiN、TiC)对催化性能的影响。先探究了CoPc催化CO_(2)还原成CO的性能,又探究了五种不同载体对CoPc催化CO_(2)还原为CO反应活性的影响。计算结果显示,CoPc与载体之间是弱相互作用,通过对优化后的结构进行吉布斯自由能计算证明了这五种载体都能显著降低COOH形成这一步的能垒,其中TiN能使该步能垒降低0.547 eV。除NC外,其余载体都促使CO脱附步骤的|ΔG|变得更小。这些结果表明不同载体能不同程度的调控CoPc的催化反应活性。 | 时慧慧 张雨暄 吴相坛 纪瀚文 程平 | 2023 | 广州化学2023，48，4： | 0 |
| 2 | How to select heterogeneous CO_(2)reduction electrocatalyst显示文摘As an important part of carbon neutralization,carbon dioxide electroreduction reaction(CO_(2)RR)can convert CO_(2)into high value-added chemicals and fuels to realize the recycling of carbon resources and solve the problem of environmental pollution.Therefore,exploring the element species and surface structure of the catalyst plays a central role in improving the performance of the catalyst,enhancing the CO_(2)conversion efficiency and forming C1 and C_(2+)products.Here,we summarize the recent progress in the selective regulation of CO_(2)RR reaction products by different elements.In particular,we emphasize the structure-property relationship of CO_(2)RR by the microenvironment of metal center and substrate,heteroatom doping,hydrogen bond network of metal-free polymer,and construction of heterogeneous catalytic system.At the same time,the recent advances for the identification of CO_(2)RR active sites and mechanistic studies on the process of reducing CO_(2)conversion to different products are reviewed,as well as a comprehensive review to the final products.Finally,we outline the inevitable challenges faced by CO_(2)RR and present our own recommendations aimed at contributing to CO_(2)resource utilization. | Ji Shen Dingsheng Wang | 2024 | Nano Research Energy2024，3，1： | 0 |
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