Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction

Abstract

The non-adiabatic state-to-state dynamics of the Li(2p) + H2 → LiH + H reaction has been studied using the time-dependent wave packet method, based on a set of diabatic potential energy surfaces recently developed by our group. Integral cross sections (ICSs) can be increase more than an order of magnitude by the vibrational excitation of H2, whereas the ICSs are barely affected by the rotational excitation of H2. Moreover, ICSs of the title reaction with vibrationally excited H2 decrease rapidly with increasing collision energy, which is a typical feature of non-threshold reaction. This phenomenon implies that the title reaction can transformed from an endothermic to an exothermic reaction by vibrational excitation of H2. With the increase of the collision energy, the sideways and backward scattered tendencies of LiH for the Li(2p) + H2(v = 0, j = 0, 1) → LiH + H reactions are enhanced slightly, while the backward scattering tendency of LiH for the Li(2p) + H2(v = 1, j = 0) → LiH + H reaction becomes remarkably weakened. For the reaction with vibrationally excited H2 molecule, both direct and indirect reaction mechanism exist simultaneously.

Unsaturated Sulfur Edge Engineering of Strongly Coupled MoS2 Nanosheet–Carbon Macroporous Hybrid Catalyst for Enhanced Hydrogen Generation

“…Such shifts also imply an obvious increased electron density, which is beneficial for promoting water dissociation in alkaline medium. On the other hand, the photoluminescence spectra of both S‐MoS 2 @C and MoS 2 @C show an extremely weak emission peak at ≈770 nm compared with commercial MoS 2 (Figure f), implying their enhanced charge transfer efficiency …”

Vanadium doped few-layer ultrathin MoS2 nanosheets on reduced graphene oxide for high-performance hydrogen evolution reaction

“…35 The stacked phonons scattered from rGO generate two main bands namely D-band ($1352 cm À1 ) and G-band ($1581 cm À1 ). D-band at 1352 cm À1 has its origin from in-plane vibration of hexagonal graphitic layers and arises from disordered band edge structure of k-point phonons of A 1g symmetry of C atoms, 36 whereas, Gband attributes to E 2g mode of sp 2 hybridization of C atoms. A 1g (D-band) is usually absent from pure graphene due to the perfect graphene symmetry (no distortion).…”

Quantum dynamics studies of isotope effects in the Mg+(3p) + HD → MgH+/MgD+ + D/H insertion reaction

“…The TDWP method was widely applied in the field of state-to-state reaction dynamics [38][39][40][41][42] . The Mg + (3p) + HD → MgH + /MgD + + D/H reaction involves two electronic states, and the non-adiabatic couplings can be treated efficiently by using the TDWP method.…”