Balancing the Activity and Selectivity of Propane Oxidative Dehydrogenation on NiOOH(001)and(010)

Propane oxidative dehydrogenation(ODH)is an energy-efficient approach to produce propylene.However,ODH suff ers from low propylene selectivity due to a relatively higher activation barrier for propylene formation compared with that for further oxidation.In this work,calculations based on density functional theory were performed to map out the reaction pathways of propane ODH on the surfaces(001)and(010)of nickel oxide hydroxide(NiOOH).Results show that propane is physisorbed on both surfaces and produces propylene through a two-step radical dehydrogenation process.The relatively low activation barriers of propane dehydrogenation on the NiOOH surfaces make the NiOOH-based catalysts promising for propane ODH.By contrast,the weak interaction between the allylic radical and the surface leads to a high activation barrier for further propylene oxidation.These results suggest that the catalysts based on NiOOH can be active and selective for the ODH of propane toward propylene.

A-π-D-π-A Type Small Molecules Using Ethynylene Linkages for Organic Solar Cells with High Open-circuit Voltages

在一个结合的分子介绍 ethynylene 连接能加深 HOMO 水平，减少位的限制并且更好去除 π 电子等等，它为器官的太阳能电池是有益的。而且，由 Sonogashira 反应介绍乙炔连接的典型方法能避免有毒的 stannyl 的用法中介和潜在地危险的 lithiation 反应。在这研究，二简单小分子 BEDPP 和 NEDPP 被设计并且综合，在哪个分别地，二个 diketopyrrolopyrrole 单位相称性地经由乙炔连接被连接到苯和萘核心。并且 BHJ (体积异质接面) 太阳能电池基于没有使用溶剂添加剂并且没有为活跃的层处理以后的任何东西的 BEDPP 和 NEDPP 提供我们有直到 0.90 和 0.98 V 的显著地高的开的电路电压的 1.48% 和 2.31% 的电源变换效率分别地。