Wen-Kai Chen

As, P and Si introduce finite-depth acceptor levels in monolayer 1T-TeSe ₂ while Cl and Br remain resonant; the predicted peak ZT at 800 K spans 1.30–1.90 across thermal transport models.

To meet the increasing demands of the energy storage market, it is imperative to explore and design high-performance anode materials for lithium-ion batteries (LIBs).

The adsorption and hydrogenation of carbon dioxide on γ-Al₂O₃(110) surface-supported copper clusters of different sizes are investigated using density functional theory calculations. Our results show that the activation of CO₂ is most obvious at the Cu/γ-Al₂O₃ interface containing the size-selected Cu₄ cluster. It is interesting that the CO₂ activation is more pronounced at the partially hydroxyl-covered interface. The catalytic mechanisms of CO₂ conversion to methanol at the dry and hydroxylated Cu₄/γ-Al₂O₃ interfaces via the formate route and the pathway initiated through the hydrogenation of carbon monoxide produced by the reverse water–gas shift reaction are further explored. On both interfaces, the formate pathway is identified as the preferred reaction pathway, in which the hydrogenation of HCOO to H₂COO is the rate-limiting step (RLS). However, since the surface OH group can act as a hydrogen source in some elementary reactions, unlike the dry surface, the production of H₂COOH species along the formate pathway is found at the hydroxylated interface. In addition, the introduction of OH at the interface leads to an increase in the kinetic barrier of the RLS, indicating that surface hydroxylation has a negative effect on the catalytic activity of CO₂ conversion to CH₃OH at the Cu/γ-Al₂O₃ interface.

The development of efficient, low-cost, and eco-friendly catalysts for nitrogen fixation is essential and provides an alternative method to the traditional Haber–Bosch process. However, studies on thermal catalyst of nitrogen fixation mainly focus on metal-containing, and the microscopic mechanism of thermal reduction process is still limited. Herein, we explored an economic metal-free boron atom decorated poly(triazine imide) (B/PTI), a crystalline carbon nitride, as an excellent thermal catalyst of nitrogen fixation and proposed a substrate-hydrogen mechanism for the N ₂ thermal reduction reaction (NTRR). Our results reveal that the substrate hydrogen as the hydrogen source can promote the hydrogenation process with activation barrier of 0.56 eV, significantly lower than that of reported NTRR catalysts. Importantly, the B/PTI exhibits high turnover frequency, which is comparable to Fe, Ru, and Ti catalysts. Our work offers new insights into NTRR mechanism and provides an alternative solution for the sustainable ammonia synthesis.