A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules |
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| Authors: | Long Lin Longbin Yan Chaozheng He Linwei Yao Kun Xie Ruixin Chen Linghao Zhu Jingtao Huang Jingwen Sun Junwu Zhu Zhanying Zhang |
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| Affiliation: | 1. Henan Key Laboratory of Materials on Deep-Earth Engineering, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, 454000, Henan, China;2. School of Mathematics and Informatics, Henan Polytechnic University, Jiaozuo City, 454003, Henan Province, China;3. Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xian Technological University, Xian, Shaanxi, 710021, China;4. Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi''an Technological University, Xi''an, Shaanxi, 710021, China;5. College of Chemistry and Chemical Engineering, Henan Polytechnic University, Jiaozuo, 454000, China;6. School of Materials Science and Engineering, Harbin Institute of Technology, 150001, Harbin, China;7. Key Laboratory for Soft Chemistry and Functional Materials, Ministry of Education, Nanjing University of Science and Technology, Nanjing, 210094, China |
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| Abstract: | The adsorption and activation of gas molecules are investigated substantially in solid-gas heterogeneous catalysis. Here we investigated the interaction between gas molecules and unique two-dimensional monolayer Au (111) structure using density functional theory. It is found that CO2, H2O, N2 and CH4 molecules are weakly adsorbed on the surface with the adsorption energies between ?0.150 and ?0.250 eV due to van der Waals interaction. While CO, NO, NO2, and NH3 molecules are adsorbed more stably with the adsorption energies between ?0.300 and ?0.470 eV. Especially, the bond length of CO is stretched by 0.038 Å and the bond angle of NO2 is obviously enlarged by 10.460°. The activation originates from the rearrangement of molecule orbitals and the orbitals hybridization between the partial orbitals of gas molecules and Au-5d orbitals. The fundamental analyses of adsorption mechanism and electronic properties may provide guidance for the applications of two-dimensional monolayer metal catalysis.PACSnumbers 73.22.-f, 73.61.-r |
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| Keywords: | First-principles Monolayer Au (111) Adsorption Electronic structure Molecules activation |
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