Jieyu Liu

Nankai University | NKU · Department of Electronic Information Science and Technology

Seeking an electrochemical catalyst to accelerate the liquid‐to‐solid conversion of soluble lithium polysulfides to insoluble products is crucial to inhibit the shuttle effect in lithium‐sulfur (Li‐S) batteries and thus increase their practical energy density. We have used Mn‐based mullite (SmMn2O5) as a model catalyst for the sulfur redox reaction...

The development of a high-performing pseudo-capacitor requires a comprehensive understanding of electrode materials from the aspects of electron transfer and electrolyte ion adsorption and diffusion. Herein, these factors are considered over the prototype TiO2, and a high pseudo-capacitance is achieved via the introduction of various defects, i.e.,...

It remains challenging for pure‐phase catalysts to achieve high performance during the electrochemical oxygen reduction reaction to overcome the sluggish kinetics without the assistance of extrinsic conditions. Herein, a series of pristine perovskites, i.e., AMnO3 (A = Ca, Sr, and Ba), are proposed with various octahedron stacking configurations to...

The current understanding of the oxygen reduction reaction (ORR) mechanism can fall into two categories: (1) the adsorbate evolving mechanism (AEM) over active metallic sites, in which all oxygen-containing intermediates originate from the electrolyte; (2) the lattice oxygen-mediated mechanism (LOM), in which the lattice oxygen in perovskite direct...

Development of transition-metal-oxides (TMO) based high-energy density aqueous pseudocapacitors requires simultaneously high charge storage capacity, high electronic conductivity and large redox potential window. Engineering the interfacial electronic structure among electrolyte, oxides and current collectors and thus modifying the corresponding mu...

Oxygen redox catalysis, including the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), is crucial in determining the electrochemical performance of energy conversion and storage devices such as fuel cells, metal–air batteries,and electrolyzers. The rational design of electrochemical catalysts replaces the traditional trial‐and‐e...

Monodentate adsorption of oxygen intermediates results in a theoretical overpotential limit of ≈0.35 V for oxygen evolution reaction (OER), which causes the sluggish kinetics of the OER process. In this work, nonprecious chromium dopant is introduced into the self‐supported CoFe layered double hydroxides (LDHs) on nickel foam (Cr‐CoFe LDHs/NF) via...

MXenes are experimentally proved to be one of the promising supercapacitor materials; nevertheless, the theoretical limit of their supercapacitance and its redox origin are not accessible yet, which largely inhibits the future explorations on MXenes to be applied in the capacitors. Here, via first-principles calculations and our developed rigid ban...

Computational material science has experienced three phases, i.e., structure-property calculations, crystal structure prediction, statistically driven design. In any case, structure-properties relation is the main outcome of any simulations and thus serves as a foundation for rational design, which requires a seamless collaboration among theoretica...

A comprehensive understanding of NO catalytic oxidation on different La-based perovskites LaBO3 (B=Mn, Fe, Co) enables to ultimately utilize the catalyst in the lean-burn NOx after treatment system. Here, we report a comparative study of the NO oxidation on LaBO3 (B = Mn, Fe and Co) surfaces by first-principles calculations though density functiona...

Water splitting is promising to realize a hydrogen‐based society. The practical use of molecular water splitting catalysts relies on their integration onto electrode materials. We describe here the immobilization of Co corroles on carbon nanotubes (CNTs) by four strategies and compare the performance of the resulted hybrids for H2 and O2 evolution....

Water splitting is promising to realize a hydrogen‐based society. The practical use of molecular water splitting catalysts relies on their integration onto electrode materials. We describe here the immobilization of Co corroles on carbon nanotubes (CNTs) by four strategies and compare the performance of the resulted hybrids for H2 and O2 evolution....

A fundamental understanding of the origin of oxygen evolution reaction (OER) activity of transition-metal-based electrocatalysts, especially for single precious metal atoms supported on layered double hydroxides (LDHs), is highly required for the design of efficient electrocatalysts towards further energy conversion technologies. Here, we aim towar...

An alternative material SmMn2O5 mullite in regards to Pt/C is proposed to catalyze oxygen reduction reaction (ORR) by combining density functional theory (DFT) calculations and experimental validations. Theoretical calculations are performed to investigate the bulk phase diagram, as well as the stability and electrocatalytic activity of ORR under a...

Mn-based oxygen-deficient perovskite catalysts A2Mn2O5 (A = Ca, Sr) have been experimentally proved high oxygen evolution reaction (OER) activities for replacing Pt in oxygen electrocatalysis. Nevertheless, the correlation between the fundamental electronic structure at room temperature and the corresponding electrocatalysis is not fully accessible...

Mn-based oxide SmMn2O5 exhibits great catalytic performance in NO oxidation [Wang et al., Science 337, 832 (2012)]. Nevertheless, the fundamental understanding of SmMn2O5 properties is so far not fully accessible. Here, the SmMn2O5 nanoparticles are synthesized through hydrothermal methods, and the pure phase of triclinic SmMn2O5 is characterized b...

The current fast selective catalytic reduction (fast-SCR) technology shows an effectiveness of converting the diesel engine generated nitrogen oxides NOx to environmentally benign nitrogen (N2) with the aid of the precious metal catalyst platinum. Driven by previous finding of the low-cost mullite’s great superiority over Pt in term of NO oxidation...