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RISS 인기검색어
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- 저자 : Guanghao Meng (검색결과 2 건)
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Molecular simulation of adsorption of NO and CO2 mixtures by a Cu-BTC metal organic framework
Guanghao Meng,Xuedan Song,Min Ji,Juanyuan Hao,Yantao Shi,Suzhen Ren,Jieshan Qiu,Ce Hao 한국물리학회 2015 Current Applied Physics Vol.15 No.9
Environmental problems due to the discharge of gases, including NO and CO2, in addition, diseases caused by improper concentration of NO and CO2 in vivo must be resolved. In this study, Grand canonical Monte Carlo (GCMC) simulations are combined with density functional theory (DFT) to calculate the adsorption of NO and CO2 from a dual-component mixture to the Cu-BTC metal organic framework. The results show that the adsorption isotherms for various molar ratios of the gaseous mixture followed a Langmuir distribution. At higher pressures more CO2 than NO was adsorbed by Cu-BTC, with NO showing a tendency to desorb. However, better results for adsorption of NO were observed at lower pressures. For the different pressure and molar ratios of the gaseous mixture examined, more CO2 than NO was always adsorbed. Compared with three-way catalysts, Cu-BTC offers benefits to adsorption of CO2 and NO from gaseous mixtures without increased durability problems.
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Theoretical insight into the carrier mobility anisotropy of hole transport material Spiro-OMeTAD
Guanghao Meng,Yantao Shi,Xuedan Song,Min Ji,Yuan Xue,Ce Hao 한국물리학회 2017 Current Applied Physics Vol.17 No.10
All-solid-state organic-inorganic halide perovskite solar cells (PSCs) have attracted wide attention due to the rapid progress of power conversion efficiency in recent years. Hole transport material (HTM) in PSCs plays the role of extracting and transporting photo-excited holes. Anisotropy of carrier mobility is one important property for semiconductors, however, which still remains unclear for the dominant HTM spiro-OMeTAD used in PSCs. Based on Density Functional Theory (DFT) and Marcus theory, we for the first time conducted investigations on the anisotropy of carrier mobility along representative crystal planes of spiro-OMeTAD by recombination energy l and electronic coupling integral V. Results indicate that the holes and electrons show transport orientations consistency parallel to the (010), (101) and (111) crystal planes while inconsistency was found parallel to (100), (110), (011) and (001) crystal planes (with an angle ranged from 40 to 70 between the hole and electron transport directions). Our work embodies the theoretical significance of controllable and oriented fabrication of HTM in PSCs.
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