A periodic DFT study on adsorption of small molecules(CH_4,CO,H_2O,H_2S,NH_3)on the WO_3(001) surface-supported Au |
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| Authors: | Long Lin Jingtao Huang Weiyang Yu Chaozheng He Hualong Tao Yonghao Xu Linghao Zhu Pengtao Wang Zhanying Zhang |
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| Affiliation: | Cultivating Base for Key Laboratory of Environment-Friendly Inorganic Materials in Henan Province,School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China;School of Mathematics and Informatics, Henan Polytechnic University, Jiaozuo 454000, China;School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, China;Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an, Shaanxi 710021, China;Liaoning Key Materials Laboratory for Railway, School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, Liaoning Province, China |
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| Abstract: | Gas molecules (such as CH_4,CO,H_2O,H_2S,NH_3) adsorption on the pure and Au-doped WO_3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calculation of adsorption energy,we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO_3(001) surface.We have also compared the adsorption energy of five different gas molecules on the WO_3(001) surface,our calculation results show that when the five kinds of gases are adsorbed on the pure WO_3(001) surface,the order of the surface adsorption energy is CO H_2S CH_4H_2O NH_3.And the results show that NH_3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO_3(001) surface.We also calculated the five different gases on the Au-doped WO_3(001) surface.The order of adsorption energy was found to be different from the previous calculation:CO CH_4 H_2S H_2O NH_3.These results provide a new route for the potential applications of Au-doped WO_3 in gas molecules adsorption. |
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| Keywords: | WO3 gas molecules adsorption density functional theory |
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