Ag (111) surface for ambient electrolysis of nitrogen to ammonia.

In this paper, the reaction process of N convert to NH catalyzed by Ag (111) surface was obtained through the construction of Ag (111) surface and computational simulation. The charge transfer in the reaction process and the change of N≡N bond length are described. Since the N reduction reaction (NRR) usually occurs under alkaline solution conditions, we calculated and described the coexistence of OH* and N.

Mechanism of ammonia decomposition and oxidation on Ir(110): a first-principles study.

The mechanism of ammonia decomposition and oxidation on Ir(110) was studied on the basis of periodic density functional theory calculations and microkinetic modeling. The results indicate that NH3 dissociation is more favorable than desorption at atop site, while at top site NH3 desorption and dissociation are competitive. On the other hand, when O or OH is co-adsorbed, the NH3 dehydrogenation is slightly inhibited and mainly via hydrogen abstraction reaction rather than thermal decomposition, while it is reversed for NH2 dehydrogenation.

Adsorption and dissociation of NO on Ir(100): a first-principles study.

Density functional theory (DFT) and periodic slab model have been used to systemically study the adsorption and dissociation of NO and the formation of N(2) on the Ir(100) surface. The results show that NO prefers the bridge site with the N-end down and NO bond-axis perpendicular to the Ir surface, and adsorption to the top site is only 0.05 eV less favorable, whereas the hollow adsorption is the least stable.

Theoretical mechanistic study on the reaction of CN radical with HNCN.

The mechanism for the reaction of the cyanogen radical (CN) with the cyanomidyl radical (HNCN) has been investigated theoretically. The electronic structure information of the singlet and triplet potential energy surfaces (PESs) is obtained at the B3LYP/6-311+G(3df,2p) level, and the single-point energies are refined at the CCSD(T)/6-311+G(3df,2p) level as well as by multilevel MCG3-MPWB method. The calculations show that the C atom of CN additions to middle- and end-N atoms of HNCN are two barrierless association processes leading to the energy-rich intermediates IM1 HN(CN)CN and IM2 HNCNCN, respectively, on the singlet PES.