基于第一性原理研究Rh掺杂SnO2(110)表面对CO的气敏吸附
Sensing Mechanism of Rh Doped SnO2(110) Surface for CO
DOI: 10.12677/jsta.2024.123052, PDF,   
作者: 贾晓敏：天津工业大学物理科学与技术学院，天津
关键词: CO；SnO2(110)；Rh掺杂；密度泛函理论；CO； SnO2(110)； Rh Doping； Density Functional Theory
摘要: 本文主要利用第一性原理研究Rh掺杂的SnO2(110)表面对于CO气敏吸附行为，通过计算CO分子在化学计量及Rh掺杂的SnO2(110)表面的吸附能、电荷布居和吸附距离，分析CO分子在表面掺杂前后的态密度图，揭示气敏吸附机理。Rh原子的掺入使CO分子的吸附能从−1.09 eV降低到了−2.15 eV，mulliken电荷从0.44e增加至0.50e，键长从1.176 Å降低到了1.108 Å，结果说明Rh原子的掺杂有利于提高SnO2(110)表面对CO的吸附性能。
Abstract: In this paper, the first-principles adsorption behavior of CO on the surface of Rh-doped SnO2(110) is mainly studied, and the adsorption energy, charge distribution and adsorption distance of CO molecules on the stoichiometric and Rh-doped SnO2(110) surfaces are calculated, and the density of states and charge difference density of CO molecules before and after surface doping are analyzed, and the gas-sensitive adsorption mechanism is revealed. The adsorption energy of CO molecules decreased from −1.09 eV to −2.15 eV, the mulliken charge increased from 0.44e to 0.50e, and the bond length decreased from 1.176 Å to 1.108 Å by the incorporation of Rh atoms, indicating that the doping of Rh atoms was beneficial to improve the adsorption performance of acetone on the surface of SnO2(110).
文章引用：贾晓敏. 基于第一性原理研究Rh掺杂SnO2(110)表面对CO的气敏吸附[J]. 传感器技术与应用, 2024, 12(3): 480-485. https://doi.org/10.12677/jsta.2024.123052

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