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Engineering and modeling the effect of Mg doping in TiO2 for enhanced photocatalytic reduction of CO2 to fuels†
Catalysis Science & Technology ( IF 4.4 ) Pub Date : 2018-06-25 00:00:00 , DOI: 10.1039/c8cy00987b Joshua O. Olowoyo 1, 2, 3, 4, 5 , Manoj Kumar 2, 3, 4, 6 , Nikita Singhal 1, 2, 3, 4 , Suman L. Jain 1, 2, 3, 4 , Jonathan O. Babalola 5, 7, 8, 9 , Alexander V. Vorontsov 10, 11, 12 , Umesh Kumar 1, 2, 3, 4
Catalysis Science & Technology ( IF 4.4 ) Pub Date : 2018-06-25 00:00:00 , DOI: 10.1039/c8cy00987b Joshua O. Olowoyo 1, 2, 3, 4, 5 , Manoj Kumar 2, 3, 4, 6 , Nikita Singhal 1, 2, 3, 4 , Suman L. Jain 1, 2, 3, 4 , Jonathan O. Babalola 5, 7, 8, 9 , Alexander V. Vorontsov 10, 11, 12 , Umesh Kumar 1, 2, 3, 4
Affiliation
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Mg-Doped TiO2 nanoparticles were prepared via a modified sonothermal method, and their photocatalytic activities were investigated for the reduction of CO2 with H2O. The structural properties of the prepared catalysts with varying Mg doping levels were studied by UV-vis spectroscopy, N2 adsorption–desorption, XRD, SEM, TEM, and XPS. CO, H2, CH3OH, and CH4 were the major products observed with a maximum production rate of 29.2, 28.7, 5910.0 and 2.3 μmol g−1 h−1, respectively. Preferable Mg doping sites in TiO2 nanoparticles and interaction of CO2 with Mg-doped TiO2 were studied computationally. Modeling revealed that (101) facets and junctions of (101)/(101) and (001)/(101) facets are the preferred locations of surface Mg atoms. Adsorption of CO2 proceeds in the bent carbonate and hydrocarbonate forms. The increased activity of Mg-doped TiO2 is explained by the close proximity of surface Mg reaction sites to the positions of photogenerated electrons on (101) facets.
中文翻译：
工程设计和建模Mg掺杂在TiO 2中的作用，以增强光催化将CO 2还原为燃料†
Mg掺杂的TiO 2纳米颗粒，制备经由修饰sonothermal方法，以及它们的光催化活性进行了调查CO的还原2用H 2 O.具有不同毫克掺杂水平的制备的催化剂的结构性能进行了研究通过UV-vis光谱法，N 2吸附-解吸，XRD，SEM，TEM和XPS。CO，H 2，CH 3 OH和CH 4是观察到的主要产物，最大生产率分别为29.2、28.7、5910.0和2.3μmolg -1 h -1。TiO 2纳米粒子中优选的Mg掺杂位点和CO的相互作用2用Mg掺杂的TiO 2中计算了研究。建模显示，（101）小平面以及（101）/（101）和（001）/（101）小平面的接合点是表面Mg原子的首选位置。CO 2的吸附以弯曲的碳酸盐和碳氢化合物形式进行。Mg掺杂的TiO 2活性的提高可以通过表面Mg反应位点与（101）小平面上光生电子的位置非常接近来解释。
更新日期：2018-06-25
中文翻译：
工程设计和建模Mg掺杂在TiO 2中的作用，以增强光催化将CO 2还原为燃料†
Mg掺杂的TiO 2纳米颗粒，制备经由修饰sonothermal方法，以及它们的光催化活性进行了调查CO的还原2用H 2 O.具有不同毫克掺杂水平的制备的催化剂的结构性能进行了研究通过UV-vis光谱法，N 2吸附-解吸，XRD，SEM，TEM和XPS。CO，H 2，CH 3 OH和CH 4是观察到的主要产物，最大生产率分别为29.2、28.7、5910.0和2.3μmolg -1 h -1。TiO 2纳米粒子中优选的Mg掺杂位点和CO的相互作用2用Mg掺杂的TiO 2中计算了研究。建模显示，（101）小平面以及（101）/（101）和（001）/（101）小平面的接合点是表面Mg原子的首选位置。CO 2的吸附以弯曲的碳酸盐和碳氢化合物形式进行。Mg掺杂的TiO 2活性的提高可以通过表面Mg反应位点与（101）小平面上光生电子的位置非常接近来解释。
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