A DFT study of the adsorption energy and electronic interactions of the SO(2) molecule on a CoP hydrotreating catalyst.
A DFT study of the adsorption energy and electronic interactions of the SO(2) molecule on a CoP hydrotreating catalyst.
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DOI：
10.1039/c9ra10634k
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发表时间：
2021-01-11
期刊：
影响因子：
3.9
通讯作者：
Polychronopoulou K
中科院分区：
文献类型：
--
作者：
Bahamon D;Khalil M;Belabbes A;Alwahedi Y;Vega LF;Polychronopoulou K
利用密度泛函理论（DFT）研究了不同低米勒指数磷化钴（CoP）表面吸附的二氧化硫（SO2）的吸附能和电子性质。对不同的表面原子末端和初始分子取向进行了系统详细的研究，以确定用作加氢处理催化剂的最具活性和最稳定的表面。研究发现，CoP的表面催化反应活性及其性能对晶面高度敏感，其中表面取向/终止对界面化学键合和电子态对SO2分子吸附有显着影响。具体来说，表面能吸附分析表明，与其他低折射率表面相比，Co 封端表面上的 SO2，尤其是 (010)、(101) 和 (110) 面上的 SO2 在能量上更有利。还进行了电荷密度差、态密度（DOS）和吉布斯自由能研究，以进一步了解键合机制以及与吸附物的电子相互作用。预计目前的研究结果将支持基于磷化钴纳米颗粒的 SO2 加氢脱硫催化剂设计的实验研究。利用密度泛函理论（DFT）研究了不同低米勒指数磷化钴（CoP）表面吸附的二氧化硫（SO2）的吸附能和电子性质。
The adsorption energy and electronic properties of sulfur dioxide (SO2) adsorbed on different low-Miller index cobalt phosphide (CoP) surfaces were examined using density functional theory (DFT). Different surface atomic terminations and initial molecular orientations were systematically investigated in detail to determine the most active and stable surface for use as a hydrotreating catalyst. It was found that the surface catalytic reactivity of CoP and its performance were highly sensitive to the crystal plane, where the surface orientation/termination had a remarkable impact on the interfacial chemical bonding and electronic states toward the adsorption of the SO2 molecule. Specifically, analysis of the surface energy adsorption revealed that SO2 on Co-terminated surfaces, especially in (010), (101) and (110) facets, is energetically more favorable compared to other low index surfaces. Charge density difference, density of states (DOS) and Gibbs free energy studies were also carried out to further understand the bonding mechanism and the electronic interactions with the adsorbate. It is anticipated that the current findings will support experimental research towards the design of catalysts for SO2 hydrodesulfurization based on cobalt phosphide nanoparticles. The adsorption energy and electronic properties of sulfur dioxide (SO2) adsorbed on different low-Miller index cobalt phosphide (CoP) surfaces were examined using density functional theory (DFT).
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