Safe and efficient hydrogen generation and storage has received much attention in recent years. Herein, a commercial 5 wt% Pd/C catalyst has been investigated for the catalytic, additive-free decomposition of formic acid at mild conditions, and the experimental parameters affecting the process systematically have been investigated and optimised. The 5 wt% Pd/C catalyst exhibited a remarkable 99.9% H2 selectivity and a high catalytic activity (TOF = 1136 h-1) at 30 °C toward the selective dehydrogenation of formic acid to H2 and CO2. The present commercial catalyst demonstrates to be a promising candidate for the efficient in-situ hydrogen generation at mild conditions possibiliting practical applications of formic acid systems on fuel cells. Finally DFT studies have been carried out to provide insights into the reactivity and decomposition of formic acid along with the two-reaction pathways on the Pd (111) surface.

中文翻译：

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Pd/C 在温和条件下无添加剂甲酸分解产生氢气：实验和 DFT 研究。

近年来，安全高效的制氢和储存备受关注。在此，研究了商用 5 wt% Pd/C 催化剂在温和条件下催化、无添加剂分解甲酸，并系统地研究和优化了影响该过程的实验参数。5 wt% Pd/C 催化剂在 30 °C 下表现出高达 99.9% 的 H2 选择性和高催化活性 (TOF = 1136 h-1)，将甲酸选择性脱氢为 H2 和 CO2。目前的商业催化剂被证明是在温和条件下高效原位制氢的有前途的候选者，使得甲酸系统在燃料电池上的实际应用成为可能。最后进行了 DFT 研究，以深入了解甲酸的反应性和分解以及 Pd（111）表面上的双反应途径。