This study's objective is to examine the potential of the chitosan-supported Ag and AgO nanoparticles on the reduction of CO. The transition state of the reduction reaction was systematically calculated using the nudged elastic band and the semi-empirical tight-binding calculations. It is found that the large charge polarization on the Ag and AgO nanoclusters can modulate chitosan's surface reactivity. The formation of the metal hydrates is the rate-determining step for reducing CO. The calculated activation energy of the order of 1.5 eV demonstrates that Ag and AgO /chitosan could be used as catalysts for converting to CO formic acid

中文翻译：

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采用壳聚糖负载的Ag和Ag2O纳米团簇催化CO2加氢生成甲酸：量子半经验计算

本研究的目的是检验壳聚糖支撑的 Ag 和 AgO 纳米粒子还原 CO 的潜力。使用微移弹性带和半经验紧束缚计算系统地计算了还原反应的过渡态。研究发现Ag和AgO纳米团簇上的大电荷极化可以调节壳聚糖的表面反应性。金属水合物的形成是还原 CO 的速率决定步骤。计算出的活化能约为 1.5 eV，表明 Ag 和 AgO/壳聚糖可用作转化为 CO 甲酸的催化剂