58 research outputs found
First-principles identification of ferroelectric metal-organic frameworks of [CH3NH3][B(HCOO)(3)] (B = Mg, Ca, Sr, and Cd)
An Experimental Study on the Influence of BOSCH Solenoid Grade Injector and IQA Injector Failure on Fuel Injection Control
First-principles exploration of MgTi2O5 and MgV2O5 for CO2 capture and conversion
First-principles calculations were done to reveal the properties of MgTi2O5 and MgV2O5 for CO2 capture. The highest temperatures of MgTi2O5 and MgV2O5 for CO2 capture at different partial pressures (i.e., 0.1, 1, and 10 bar) were determined. CO2 was absorbed at higher temperatures by MgV2O5 than by MgTi2O5 at each partial pressure. Furthermore, the electronic properties of V-doped MgTi2O5 were theoretically examined to assess its potential use for photocatalytic CO2 conversion. The electronic properties of MgTi2O5 were found to be changed after V doping. Specifically, the band gap of MgTi2O5 was 2.75 eV and that of V-doped MgTi2O5 in the spin-up (down) channel was 0.48 (2.73 eV), showing the band gap decrease upon V doping
First-principles prediction of NO2 and SO2 adsorption on MgO/(Mg0.5Ni0.5)O/MgO(100)
Developing high-performance adsorbents for NO2 and SO2 is a significant step in reducing air pollution. In this study, using first-principles modeling, NO2 and SO2 adsorption on MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) was theoretically predicted. Adsorption of NO2 was stronger than that of SO2 on the MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) surface. Both structural and chemical changes were applied to MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) in order to investigate strategies for improving the strength of adsorption of these gases on the MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) system. NO2 and SO2 adsorption on MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) was found to be tunable using the applied strain and certain promoters, such as Ca and Sr. The approach with the promoter more effectively enhanced the strength of NO2 and SO2 adsorption on MgO/(Mg0.5Ni0.5)O/MgO(1 0 0) than the approach with the applied strain. The interactions between the adsorbate (i.e., NO2 and SO2) and the MgO/(Mg0.5Ni0.5)O/MgO(1 0 0)) surface were further elucidated through an investigation of the density of states and Bader charge
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