Reduction of carbon dioxide with a superalkali

Park Heejune; Melon Giovanni

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Reduction of carbon dioxide with a superalkali

机译：用超级展位减少二氧化碳

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The ability of the superalkali Li3F2 to reduce (electron transfer) carbon dioxide (CO2) is presented. The CBS-QB3 composite method is employed to obtain reliable information on the geometries and energetics of the investigated species. Transition states and minima were located by scanning the potential energy surface for CO2 addition to the Li3F2 superalkali. The stability of Li3F2/CO2 is explained by high binding energy, charge flows, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap. The selectivity of Li3F2 towards CO2 has also been computed by performing the same calculations for the most abundant atmospheric gas molecule N-2. These results show a very small chemical affinity of Li3F2 for N-2.

机译：提出了超级展位Li3F2减少（电子转移）二氧化碳（CO 2）的能力。 CBS-QB3复合方法用于获得有关研究的几何形状和能量学的可靠信息。通过扫描到Li3F2超级展位的CO2的潜在能量表面来定位过渡状态和最小值。通过高结合能量，电荷流动和最高占用的分子轨道 - 最低未占用的分子轨道（Homo-Lumo）间隙来解释Li3F2 / CO2的稳定性。通过对最丰富的大气气体分子N-2进行相同的计算，也已经计算了Li3F2朝向CO 2的选择性。这些结果显示了Li3F2对于N-2的非常小的化学亲和力。

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《Dalton transactions: An international journal of inorganic chemistry》 |2017年第35期|共8页
作者
Park Heejune; Melon Giovanni;
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Univ San Francisco Dept Chem San Francisco CA 94117 USA;

Univ San Francisco Dept Chem San Francisco CA 94117 USA;

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正文语种 eng
中图分类化学;无机化学;
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1. Reduction of carbon dioxide with a superalkali [J] . Park Heejune, Melon Giovanni Dalton transactions: An international journal of inorganic chemistry . 2017,第35期

机译：用超级展位减少二氧化碳
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4. Analysis of the Integration of Carbon Dioxide Removal Assembly, Compressor, Accumulator and Sabatier Carbon Dioxide Reduction Assembly [C] . Frank F. Jeng, Sharon Lafuse, Frederick D. Smith, International Conference on Environmental Systems . 2005

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5. The reduction of carbon dioxide emissions via carbon dioxide capture and solid oxide fuel cells. [D] . Fisher, James C., II. 2009

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6. A metal-free electrocatalyst for carbon dioxide reduction to multi-carbon hydrocarbons and oxygenates [O] . Jingjie Wu, Sichao Ma, Jing Sun, -1

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7. Radioactive Carbon as an Indicator of Carbon Dioxide Utilization: VI. On the Possibility of Carbon Dioxide Reduction via the Carboxylase System [O] . Carson, S. F., Ruben, S., Kamen, M. D., 1941

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Reduction of carbon dioxide with a superalkali

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