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Adsorption Characteristics of H2S and SO2 Gases on Cu2O Cluster-Modified Graphene Monolayer for Gas-Sensing Applications
ACS Omega ( IF 3.7 ) Pub Date : 2023-11-20 , DOI: 10.1021/acsomega.3c06310 Shikai Zhou 1 , Jingcheng Liu 1, 2 , Siliang Pang 3 , Yingang Gui 3
ACS Omega ( IF 3.7 ) Pub Date : 2023-11-20 , DOI: 10.1021/acsomega.3c06310 Shikai Zhou 1 , Jingcheng Liu 1, 2 , Siliang Pang 3 , Yingang Gui 3
Affiliation
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In this study, the adsorption capability and gas-sensing performance of Cu2O–graphene on SF6-featured decomposers (H2S and SO2) were evaluated based on first-principles calculations. The most stable structure, adsorption energy, band structure, and DOS and PDOS were used to investigate the adsorption mechanism. The findings suggest that all adsorption systems are exothermic and spontaneous. The density of states analysis suggests that the adsorption of H2S and SO2 is chemisorbed. The recovery time shows that the desorption time after H2S adsorption is shorter at a suitable temperature. In contrast, the desorption time of SO2 was quite long in some systems, which reduced the detection efficiency. In summary, Cu2O–graphene could be a promising gas-sensing material for the detection of two-characteristic SF6-decomposition products.
中文翻译：
用于气敏应用的 Cu2O 团簇改性石墨烯单层上 H2S 和 SO2 气体的吸附特性
本研究基于第一性原理计算评估了Cu 2 O-石墨烯对SF 6特征分解剂（H 2 S和SO 2 ）的吸附能力和气敏性能。采用最稳定的结构、吸附能、能带结构以及DOS和PDOS来研究吸附机理。研究结果表明所有吸附系统都是放热且自发的。态密度分析表明H 2 S和SO 2的吸附是化学吸附。恢复时间表明，在合适的温度下，H 2 S吸附后的解吸时间较短。相反，一些系统中SO 2的解吸时间相当长，这降低了检测效率。总之，Cu 2 O-石墨烯可能是一种有前途的气敏材料，用于检测两种特征的SF 6分解产物。
更新日期：2023-11-20
中文翻译：
用于气敏应用的 Cu2O 团簇改性石墨烯单层上 H2S 和 SO2 气体的吸附特性
本研究基于第一性原理计算评估了Cu 2 O-石墨烯对SF 6特征分解剂（H 2 S和SO 2 ）的吸附能力和气敏性能。采用最稳定的结构、吸附能、能带结构以及DOS和PDOS来研究吸附机理。研究结果表明所有吸附系统都是放热且自发的。态密度分析表明H 2 S和SO 2的吸附是化学吸附。恢复时间表明，在合适的温度下，H 2 S吸附后的解吸时间较短。相反，一些系统中SO 2的解吸时间相当长，这降低了检测效率。总之，Cu 2 O-石墨烯可能是一种有前途的气敏材料，用于检测两种特征的SF 6分解产物。
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