CO2 adsorption on a K-promoted MgO surface: A DFT theoretical study

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2024-08-14 DOI:10.1016/j.susc.2024.122575

Guocai Lv , Shengzhuo Li , Hao Zhang , Wenjuan Qian , Jie Cheng , Ping Qian

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Abstract

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.

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钾促进氧化镁表面的二氧化碳吸附：DFT 理论研究

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

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.