Theoretical Insights on Au-based Bimetallic Alloy Electrocatalysts for Nitrogen Reduction Reaction with High Selectivity and Activity.

Electrochemical reduction of nitrogen to produce ammonia at moderate conditions in aqueous solutions holds great prospect but also faces huge challenges. Considering the high selectivity of Au-based materials to inhibit competitive hydrogen evolution reaction (HER) and high activity of transition metals such as Fe and Mo toward the nitrogen reduction reaction (NRR), it was proposed that Au-based alloy materials could act as efficient catalysts for N fixation based on density functional theory simulations. Only on Mo Au(111) surface the adsorption of N is stronger than H atom.

Revealing practical specific capacity and carbonyl utilization of multi-carbonyl compounds for organic cathode materials.

Organic carbonyl compounds are regarded as promising candidates for next-generation rechargeable batteries due to their low cost, environmentally benign nature, and high capacity. The carbonyl utilization is a key issue that limits the practical specific capacity of multi-carbonyl compounds. In this work, a combination of thermodynamic computation and electronic structure analysis is carried out to study the influence of carbonyl type and carbonyl number on the electrochemical performance of a series of multi-carbonyl compounds by using density functional theory (DFT) calculations.

A thermodynamic and kinetic study of the catalytic performance of Fe, Mo, Rh and Ru for the electrochemical nitrogen reduction reaction.

The electrochemical reduction of N2 is a promising reaction candidate for the ammonia synthesis process. Density functional theory simulations are carried out to study the reaction thermodynamics and kinetics for a better understanding of the catalytic performance of Fe, Mo, Rh, and Ru electrodes. The distal pathway is the most likely reaction pathway for nitrogen reduction on transition metal surfaces according to the computed reaction free energies.

Theoretical understanding of the electrochemical reaction barrier: a kinetic study of CO reduction reaction on copper electrodes.

The electrochemical reduction of CO is a promising route for converting intermittent renewable energy into storable fuels and useful chemical products. A theoretical investigation of the reaction mechanism and kinetics is beneficial for understanding the electrocatalytic activity and selectivity. In this report, a kinetic model based on Marcus theory is developed to compute the potential-dependent reaction barrier of the elementary concerted proton-electron transfer steps of electrochemical CO reduction reactions, different from the previous hydrogen atom transfer model.

[Factors influencing long-term hepatitis B virus infection of the tree shrew (Tupaia belangeri chinensis) as an in vivo model of chronic hepatitis B].

Objective: To determine the methods for establishing an in vivo model of long-term hepatitis B virus (HBV) infection in the Chinese tree shrew (Tupaia belangeri chinensis).

Methods: Seventy-seven neonate (1-3 days old) and 49 young adult (2 weeks to 1 year old) tree shrews were inoculated with different HBV sources (chronic hepatitis B (CHB) human patient serum, single or pooled; HBV-infected tree shrew serum, single only; HBV-infected HepG2.2.

[Expression of epidermal fatty acid-binding protein in cross-species hepatocellular carcinoma].

Objective: To evaluate the utility of the cross-species screening strategy for investigating key molecule(s) involved in onset and progression of hepatocellular carcinoma (HCC).

Methods: HCC-related molecule data from our previous studies and in the literature were collected to establish a cross-species dataset. Tissue samples of HCC, non-HCC surrounding liver (para-HCC), and normal liver that were collected from humans, tree shrews and rats.

[Long-term observation of hepatitis B virus (HBV) replication in new-born tree shrews inoculated with HBV].

Objective: To observe the hepatitis B virus (HBV) replication in the tree shrews that were inoculated with HBV at neonatal period.

Methods: Six new-born tree shrews were inoculated with human HBV positive serum. Blood samples and liver biopsies were collected at different time points after inoculation.