{"title":"钾促进氧化镁表面的二氧化碳吸附：DFT 理论研究","authors":"","doi":"10.1016/j.susc.2024.122575","DOIUrl":null,"url":null,"abstract":"<div><p>The primary cause of global warming is the emission of greenhouse gases such as CO<sub>2</sub>. So reducing CO<sub>2</sub> emissions is vital. This paper investigates the impact of the atom K as a promoter of MgO on the CO<sub>2</sub> adsorption properties using the DFT theoretical computational method. By analyzing the adsorption energy, bader charge as well as the density of states and COHP, it was found that K-promoting the MgO (100) surface resulted in a redistribution of charge on the MgO surface and enhanced CO<sub>2</sub> adsorption compared to the pure MgO surface. The presence of K atoms causes orbital hybridization among O (CO<sub>2</sub>) and Mg atoms, O (CO<sub>2</sub>) atoms and K atoms, and the surface O atoms and K atoms. These interactions lead to the formation of (MgO)Mg-O(CO<sub>2</sub>) and (CO<sub>2</sub>)O−K−O(MgO) chemical bonds. The adsorption energy of CO<sub>2</sub> on the K-promoted MgO surface increased from -0.32 eV to -1.01 eV compared to the pure surface, enhancing the adsorption of CO<sub>2</sub>.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study\",\"authors\":\"\",\"doi\":\"10.1016/j.susc.2024.122575\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The primary cause of global warming is the emission of greenhouse gases such as CO<sub>2</sub>. So reducing CO<sub>2</sub> emissions is vital. This paper investigates the impact of the atom K as a promoter of MgO on the CO<sub>2</sub> adsorption properties using the DFT theoretical computational method. By analyzing the adsorption energy, bader charge as well as the density of states and COHP, it was found that K-promoting the MgO (100) surface resulted in a redistribution of charge on the MgO surface and enhanced CO<sub>2</sub> adsorption compared to the pure MgO surface. The presence of K atoms causes orbital hybridization among O (CO<sub>2</sub>) and Mg atoms, O (CO<sub>2</sub>) atoms and K atoms, and the surface O atoms and K atoms. These interactions lead to the formation of (MgO)Mg-O(CO<sub>2</sub>) and (CO<sub>2</sub>)O−K−O(MgO) chemical bonds. The adsorption energy of CO<sub>2</sub> on the K-promoted MgO surface increased from -0.32 eV to -1.01 eV compared to the pure surface, enhancing the adsorption of CO<sub>2</sub>.</p></div>\",\"PeriodicalId\":22100,\"journal\":{\"name\":\"Surface Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-08-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Surface Science\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0039602824001262\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0039602824001262","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
全球变暖的主要原因是二氧化碳等温室气体的排放。因此，减少二氧化碳排放至关重要。本文利用 DFT 理论计算方法研究了作为氧化镁促进剂的原子 K 对 CO2 吸附特性的影响。通过分析吸附能、巴德电荷以及态密度和 COHP，发现与纯氧化镁表面相比，K 原子促进氧化镁 (100) 表面的电荷重新分布，增强了对 CO2 的吸附。K 原子的存在导致 O (CO2) 原子与镁原子、O (CO2) 原子与 K 原子以及表面 O 原子与 K 原子之间的轨道杂化。这些相互作用导致形成 (MgO)Mg-O(CO2) 和 (CO2)O-K-O(MgO) 化学键。与纯表面相比，二氧化碳在 K 促进的氧化镁表面上的吸附能从-0.32 eV 增加到-1.01 eV，从而增强了对二氧化碳的吸附。
CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study
The primary cause of global warming is the emission of greenhouse gases such as CO2. So reducing CO2 emissions is vital. This paper investigates the impact of the atom K as a promoter of MgO on the CO2 adsorption properties using the DFT theoretical computational method. By analyzing the adsorption energy, bader charge as well as the density of states and COHP, it was found that K-promoting the MgO (100) surface resulted in a redistribution of charge on the MgO surface and enhanced CO2 adsorption compared to the pure MgO surface. The presence of K atoms causes orbital hybridization among O (CO2) and Mg atoms, O (CO2) atoms and K atoms, and the surface O atoms and K atoms. These interactions lead to the formation of (MgO)Mg-O(CO2) and (CO2)O−K−O(MgO) chemical bonds. The adsorption energy of CO2 on the K-promoted MgO surface increased from -0.32 eV to -1.01 eV compared to the pure surface, enhancing the adsorption of CO2.
期刊介绍：
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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