Abstract
AbstractMetal‐free catalysts composed of heavy main group element(s) have been limited. Herein, a theoretical study unveils that pincer‐type phosphorus compound bearing a boryl‐pendant is good catalyst for H2 generation from ammonia borane through phosphorus‐boryl (P−B) cooperation function. Pincer‐type phosphorus compound without boryl‐pendant is not active for this reaction, indicating the important role of the P−B cooperation function.
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