标题： 甲烷氧化为甲醇而不产生二氧化碳：原子负离子催化 显示英文标题

标题： Methane Oxidation to Methanol without CO2 Emission: Catalysis by Atomic Negative Ions

摘要： 原子Y-、Ru-、At-、In-、Pd-、Ag-、Pt-和Os-离子的催化活性已被理论研究，使用原子Au-离子作为基准，用于甲烷选择性部分氧化为甲醇且不排放CO2。 已使用修正色散的密度泛函理论进行研究。 从能量势垒计算和反应热力学来看，我们得出结论，原子Ag-、At-、Ru-和Os-离子的催化效果优于原子Au-离子催化CH4转化为甲醇的效果。 通过控制温度在290K（Os-）、300K（Ag-）、310K（At-）、320K（Ru-）和325K（Au-）附近，甲烷可以完全氧化为甲醇而不排放CO2。 我们最后建议研究上述负离子组合的催化活性，以显著提高甲烷选择性部分氧化为甲醇的效果。 显示英文摘要

摘要： The catalytic activities of the atomic Y-, Ru-, At-, In-, Pd-, Ag-, Pt-, and Os- ions have been investigated theoretically using the atomic Au- ion as the benchmark for the selective partial oxidation of methane to methanol without CO2 emission. Dispersion-corrected density-functional theory has been used for the investigation. From the energy barrier calculations and the thermodynamics of the reactions, we conclude that the catalytic effect of the atomic Ag-, At-, Ru-, and Os- ions is higher than that of the atomic Au- ion catalysis of CH4 conversion to methanol. By controlling the temperature around 290K (Os-), 300K (Ag-), 310K (At-), 320K (Ru-) and 325K (Au-) methane can be completely oxidized to methanol without the emission of CO2. We conclude by recommending the investigation of the catalytic activities of combinations of the above negative ions for significant enhancement of the selective partial oxidation of methane to methanol.