The decomposition of methoxy on Cu（111）, Ag（111）, Au（111）, Ni（111）, Pt（111）, Pd（111）, and Rh（111） has been studied in detail by the density functional theory calculations. The calculated activation barri...The decomposition of methoxy on Cu（111）, Ag（111）, Au（111）, Ni（111）, Pt（111）, Pd（111）, and Rh（111） has been studied in detail by the density functional theory calculations. The calculated activation barriers were successfully correlated with the coupling matrix element V 2 ad and the d-band center （ε d ） for the group IB metals and group VIII metals, respectively. By comparison of the activation energy barriers of the methoxy decomposition on different metals, it was found that Pt is the best catalyst for methoxy decomposition. The possible reason why the metallic Pt is the best catalyst has been analyzed from both the energetic data and the electronic structure information, that is, methoxy decomposition on Pt（111） has the largest exothermic behavior due to the closest p-band center of the CH 3 O among all metals after the adsorption.展开更多
Theε-Ga2O3 p-n heterojunctions(HJ)have been demonstrated using typical p-type oxide semiconductors(NiO or SnO).Theε-Ga2O3 thin film was heteroepitaxial grown by metal organic chemical vapor deposition(MOCVD)with thr...Theε-Ga2O3 p-n heterojunctions(HJ)have been demonstrated using typical p-type oxide semiconductors(NiO or SnO).Theε-Ga2O3 thin film was heteroepitaxial grown by metal organic chemical vapor deposition(MOCVD)with three-step growth method.The polycrystalline SnO and NiO thin films were deposited on theε-Ga2O3 thin film by electron-beam evaporation and thermal oxidation,respectively.The valence band offsets(VBO)were determined by x-ray photoelectron spectroscopy(XPS)to be 2.17 eV at SnO/ε-Ga2O3 and 1.7 eV at NiO/ε-Ga2O3.Considering the bandgaps determined by ultraviolet-visible spectroscopy,the conduction band offsets(CBO)of 0.11 eV at SnO/ε-Ga2O3 and 0.44 eV at NiO/ε-Ga2O3 were obtained.The type-Ⅱband diagrams have been drawn for both p-n HJs.The results are useful to understand the electronic structures at theε-Ga2O3 p-n HJ interface,and design optoelectronic devices based onε-Ga2O3 with novel functionality and improved performance.展开更多
文摘The decomposition of methoxy on Cu（111）, Ag（111）, Au（111）, Ni（111）, Pt（111）, Pd（111）, and Rh（111） has been studied in detail by the density functional theory calculations. The calculated activation barriers were successfully correlated with the coupling matrix element V 2 ad and the d-band center （ε d ） for the group IB metals and group VIII metals, respectively. By comparison of the activation energy barriers of the methoxy decomposition on different metals, it was found that Pt is the best catalyst for methoxy decomposition. The possible reason why the metallic Pt is the best catalyst has been analyzed from both the energetic data and the electronic structure information, that is, methoxy decomposition on Pt（111） has the largest exothermic behavior due to the closest p-band center of the CH 3 O among all metals after the adsorption.
基金Project supported by the National Natural Science Foundation of China(Grant No.61774172)the Guangdong Provincial Department of Science and Technology,China(Grant Nos.2019B010132002 and 2016B090918106)+1 种基金the Pengcheng Scholar Funding(2018)Shenzhen Science and Technology Innovation Committee,China(Grant No.KQJSCX20180323174713505).
文摘Theε-Ga2O3 p-n heterojunctions(HJ)have been demonstrated using typical p-type oxide semiconductors(NiO or SnO).Theε-Ga2O3 thin film was heteroepitaxial grown by metal organic chemical vapor deposition(MOCVD)with three-step growth method.The polycrystalline SnO and NiO thin films were deposited on theε-Ga2O3 thin film by electron-beam evaporation and thermal oxidation,respectively.The valence band offsets(VBO)were determined by x-ray photoelectron spectroscopy(XPS)to be 2.17 eV at SnO/ε-Ga2O3 and 1.7 eV at NiO/ε-Ga2O3.Considering the bandgaps determined by ultraviolet-visible spectroscopy,the conduction band offsets(CBO)of 0.11 eV at SnO/ε-Ga2O3 and 0.44 eV at NiO/ε-Ga2O3 were obtained.The type-Ⅱband diagrams have been drawn for both p-n HJs.The results are useful to understand the electronic structures at theε-Ga2O3 p-n HJ interface,and design optoelectronic devices based onε-Ga2O3 with novel functionality and improved performance.
