N2 adsorption on metal sites under mild conditions and its dependence on the chemical environment are crucial for understanding the fundamental mechanism and designing an efficient catalyst. Here, electrospray ionization mass spectrometry (ESI-MS) experiments reveal distinct differences in N2 binding capabilities among nickel complexes: both [(acetylacetonato)Ni]+ and [(benzoylacetonato)Ni]+ gas-phase cations exhibit high N2 adsorption efficiency, while the bare Ni+ and [(benzoylacetone)Ni(acetonitrile)]+ cations show negligible reactivity toward N2.

Singlet fission (SF) presents an attractive solution to overcome the Shockley–Queisser limit of single-junction solar cells. The conversion from an initial singlet state to final triplet is mediated by the correlated triplet pair state 1(T1T1). Despite significant advancement on 1(T1T1) properties and its role in SF, a comprehensive understanding of the energetic landscape during SF is still unclear.

The conversion of dinitrogen to more useful and reactive molecules has been the focus of intense research by chemists. In contrast to reductive N2 fixation, direct oxidation of N2 by O2 to nitric oxide under mild conditions via a thermochemical process is extremely challenging. Herein, we report the first example of N2 and O2 activation and coupling under thermochemical conditions through the remarkable ability of Y2BO+ to react with one N2 and two O2 molecules.