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Effect of calcium on gasification of carbonaceous materials with CO_2: A DFT study

机译：DFT研究钙对CO_2对含碳物质气化的影响

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Calcium catalyzed carbon gasification with CO_2 was investigated by using density functional theory calculations at the B3LYP/6-31 lG(d) level of theory. Non-catalyzed carbon gasification with CO_2 was also studied for comparison purposes. It was found that once calcium is chemisorbed on the active sites it modifies the net charge of some carbon atoms making the CO_2 dissociative chemisorption more favorable. We evaluated two possible pathways for carbon monoxide desorption: 1 direct gasification for both catalyzed and non-catalyzed reactions and 2 gasification via formation of a surface complex only for catalyzed reactions. Activation energies and rate constants for all carbon monoxide desorption pathways proposed here were calculated and compared with previous experimental and computational studies. Carbon monoxide desorption takes place with similar activation barriers for both catalyzed and non-catalyzed reaction. These findings along with calculated rate constants and NBO analysis suggests that the role of catalyst is to increase the rate of the reaction without significantly changing the activation energy.
机译：通过使用密度泛函理论计算在B3LYP / 6-31 lG（d）理论水平上研究了钙催化的CO_2气化碳。为了比较目的，还研究了用CO_2进行的非催化碳气化。已经发现，一旦钙被化学吸附在活性位上，它就会改变一些碳原子的净电荷，从而使CO_2的离解化学吸附更加有利。我们评估了一氧化碳脱附的两种可能途径：1直接气化用于催化和非催化反应，以及2气化仅通过形成表面配合物用于催化反应。计算了此处提出的所有一氧化碳解吸途径的活化能和速率常数，并将其与先前的实验和计算研究进行了比较。一氧化碳的解吸在催化和非催化反应中都具有类似的活化障碍。这些发现以及计算的速率常数和NBO分析表明，催化剂的作用是在不显着改变活化能的情况下提高反应速率。

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