相关论文: Coking-Resistant Sub-Nano Dehydrogenation Catalyst…
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…
PH3 is studied to understand the superconducting transition and responsible stoichiometry under high pressure by means of Raman, IR, and x-ray diffraction (XRD) measurements, and theoretical calculations. It is found PH3 is stable up to…
The potential of graphene for hydrogen storage, coupled with the established role of Platinum as a catalyst for the hydrogen evolution reaction and the spillover effect, makes Pt-functionalized graphene a promising candidate for…
The metastability of supported metal nanoparticles limits their application in heterogeneous catalysis at elevated temperatures due to their tendency to sinter. One strategy to overcome these thermodynamic limits on reducible oxide supports…
The step-by-step hydrogen-terminated (SSHT) model is proposed as a model for the surfaces of metal oxides. Using this model, it is found that the vibronic coupling density (VCD) can be employed as a reactivity index for surface reactions.…
Electrochemical energy and substance conversion devices involve complex electrode processes, characterized by multiple charge transfer steps, competing pathways, and various intermediates. Such complexity makes it challenging to enhance…
The synthesis of solar methanol through direct CO2 hydrogenation using solar energy is of great importance in advancing a sustainable energy economy. In this study, non-precious NiZn intermetallic/ZnO catalyst is reported to catalyze the…
Novel photoelectrocatalysts that use sunlight to power the CO$_2$ reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of…
Complete catalytic oxidation of methane is an effective strategy for greenhouse gas mitigation and clean energy conversion; yet, ensuring both high catalytic activity and stability with palladium-based catalysts remains a challenge. In the…
Developing a green and cost-effective catalytic system for the selective oxidation of biomass-derived alcohols is vital for the sustainable synthesis of fine chemicals. Herein, highly dispersed subnanometric amorphous CoOx clusters in…
Proton-conducting oxides are potential materials for electrochemical devices such as fuel cells, hydrogen pumps, hydrogen sensors, and the tritium purification and recovery system in nuclear fusion reactors. The hydrogen concentration in…
The tetraaza [Co$^\text{II}$N$_4$H]$^{2+}$ complex (\textbf{1}) is remarkable for its ability to selectively reduce CO$_2$ to CO with 45\% Faradaic efficiency and a CO to H$_2$ ratio of 3:2. We employ density functional theory (DFT) to…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…
We report the presence of \sigma-aromaticity in a surface deposited cluster, Pd$_4$ on TiO$_2$ (110). In the gas phase, Pd$_4$ adopts a tetrahedral structure. However, surface binding promotes a flat, \sigma-aromatic cluster. This is the…
Catalytic conversion of CO$_2$ into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures…
We use quantum chemical calculations to elucidate a viable homogeneous mechanism for pyridine-catalyzed reduction of CO2 to methanol. In the first component of the catalytic cycle, pyridine (Py) undergoes a H+ transfer (PT) to form…
This work describes the ethanol oxidation reaction (EOR) in alkaline medium using low-palladium nanoparticle electrocatalysts modified by Fe3O4 nano-octahedra and SnO2 nanorods. Operation studies on an alkaline direct ethanol fuel cell…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
High levels of deuterium fractionation of $\rm N_2H^+$ (i.e., $\rm D_{frac}^{N_2H^+} \gtrsim 0.1$) are often observed in pre-stellar cores (PSCs) and detection of $\rm N_2D^+$ is a promising method to identify elusive massive PSCs. However,…
Facing with grave climate change and enormous energy demand, catalyzer gets more and more important due to its significant effect on reducing fossil fuels consumption. Hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) by…