%0 Journal Article
%T 基于第一性原理研究Rh掺杂SnO<sub>2</sub>(110)表面对CO的气敏吸附<br>Sensing Mechanism of Rh Doped SnO<sub>2</sub>(110) Surface for CO
%A 贾晓敏
%J Journal of Sensor Technology and Application
%P 480-485
%@ 2331-0243
%D 2024
%I Hans Publishing
%R 10.12677/jsta.2024.123052
%X 本文主要利用第一性原理研究Rh掺杂的SnO<sub>2</sub>(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SnO<sub>2</sub>(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 ？降低到了1.108 ？，结果说明Rh原子的掺杂有利于提高SnO<sub>2</sub>(110)表面对CO的吸附性能。<br />
In this paper, the first-principles adsorption behavior of CO on the surface of Rh-doped SnO<sub>2</sub>(110) is mainly studied, and the adsorption energy, charge distribution and adsorption distance of CO molecules on the stoichiometric and Rh-doped SnO<sub>2</sub>(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 ？ to 1.108 ？ 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 SnO<sub>2</sub>(110).
%K CO，SnO<sub>2</sub>(110)，Rh掺杂，密度泛函理论<br>CO
%K SnO<sub>2</sub>(110)
%K Rh Doping
%K Density Functional Theory
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=87974