A5085159638- Catalytic Processes in Materials Science
- Electrocatalysts for Energy Conversion
- Advanced Photocatalysis Techniques
- Ammonia Synthesis and Nitrogen Reduction
- Fusion materials and technologies
- Nuclear Materials and Properties
- Catalysis and Oxidation Reactions
- Fuel Cells and Related Materials
- CO2 Reduction Techniques and Catalysts
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Ionic liquids properties and applications
- Semiconductor materials and devices
- Advanced battery technologies research
- Graphene research and applications
- Microstructure and Mechanical Properties of Steels
- Advancements in Battery Materials
- Nanomaterials for catalytic reactions
- Catalysis and Hydrodesulfurization Studies
- Covalent Organic Framework Applications
- Hydrogen Storage and Materials
- Caching and Content Delivery
- MXene and MAX Phase Materials
- Intermetallics and Advanced Alloy Properties
- Copper-based nanomaterials and applications
Chaohu University
2023-2025
Henan University
2020-2023
Jiangsu Normal University
2022
Xinxiang University
2015-2022
Hunan University
2022
University of Science and Technology Beijing
2013
Henan Normal University
2011
Electrocatalytic reduction of harmful nitrate (NO3-) to valuable ammonia (eNO3RR) is critical and attractive for both environmental remediation energy transformation. A single atom catalyst (SAC) based on graphene represents one the most promising eNO3RR catalysts. However, underlying catalytic mechanism intrinsic factors dictating activity trend remain unclear. Herein, using first-principles calculations, TMN3 TMN4 (TM = Ti-Ni) doped was thoroughly investigated. Our results reveal that FeN4...
An efficient strategy focusing on the key protonation process was confirmed to screen multifunctional electrocatalysts for NORR, NO 2 RR and 3 RR.
Abstract Due to the excellent activity, selectivity, and stability, atomically dispersed metal catalysts with well-defined structures have attracted intensive research attention. As extension of single-atom catalyst, double-atom catalyst (DAC) featuring dimer anchored on a suitable substrate has recently emerged as focus for energy-related electrocatalysis reactions. flexible dual-metal sites synergetic effect between two atoms in DACs, there are more possibilities adjust their geometrical...
Taking an alkaline-earth (AE) metal single-atom catalyst supported on graphene as the representative, feasibility of AE metals active centers for electrocatalytic nitrate reduction reaction to produce NH 3 has been theoretically explored.
Abstract The ability to create highly active and CO‐tolerant platinum‐free catalysts toward alkaline hydrogen oxidation reaction (HOR) represents a significant endeavor enable commercialization of fuel cells. This, however, remains grand challenge. Herein, robust defective‐carbon‐supported Ru catalyst (denoted as Ru@C) is crafted achieve efficient HOR in media via delicately tailoring interfacial chemistry catalyst. Notably, the degree defects carbon support key tune interface chemistry. An...
An Fe-embedded C2N monolayer as a promising single-atom catalyst for CO oxidation by O2 has been investigated based on first-principles calculations. It is found that the single Fe atom can be strongly trapped in cavity of with large adsorption energy 4.55 eV and high diffusion barrier at least 3.00 to leave cavity, indicating should exist isolated form. Due localized metal 3d orbitals near Fermi level, embedded chemical activity molecules. would proceed via two-step mechanism. The first...
Active metal-free catalysts for the oxygen reduction reaction (ORR) are extremely desired renewable energy technology. In this study, ORR on B-doped C3N monolayer in acid environment has been investigated by using first-principle calculations. It is found that formation of highly exothermic. The proceeds through four-electron pathway. For doped with B replacing N, prefers to proceed first forming an OOH intermediate and then reducing OH + OH. H2O rate-determining step barrier 1.05 eV, second...
The confinement catalysis of a single atom vacancy (SAV) assisted by aliovalent ion doping is proposed for selective and direct electrocatalytic NO reduction to produce NH 3 .
With the use of DFT+U method, properties Cu adsorbed on stoichiometric CeO2(111) surface, Cu-doped (denoted as Cu0.08Ce0.92O2) and CO oxidation Cu0.08Ce0.92O2 surface are studied systematically. It is found that (i) stable both an atom dopant in region. at Cu(+I) while a Cu(+II). (ii) The facilitates O-vacancy formation considerably, adsorption may suppress oxygen vacancy formation. (iii) Physisorbed CO, physisorbed CO2, well chemisorbed (carbonate) species observed contrast, clean...
The interfacial hydrogen migration on binary Pt-based alloy nanowires is thermodynamically and kinetically boosted by P-doping to enhance the supply of dissociated hydrogen, resulting in a substantially improved alkaline HER.
This study employs first-principles methods to investigate the ORR catalytic activity of As-doped and AsN co-doped graphene. As atoms, as active sites, exhibit excellent activity. Due strong interaction between N, stability As-N substrate is enhanced. In particular, As-N4 graphene not only demonstrates best thermodynamic kinetic stability, but also has an overpotential 0.53 V. We propose a method predict Gibbs free energy change system by calculating adsorption energies adsorbates. approach...
The dominant discharge product in Li–air batteries, lithium peroxide (Li2O2), is intrinsically a wide band gap insulator as perfect crystal. Recent density functional theory studies have suggested both vacancy- and polaron-mediated electron transportation mechanisms. We here show computational evidence from semilocal hybrid calculations that the Σ3(11̅00)[112̅0] tilt grain boundaries (GBs) Li2O2 can produce spin-polarized states. For each type of Σ3 GBs, GB1, GB2, GB2* which has different...
A zinc bis-terpyridine coordination nanosheet (Zn–Typ CONASH) is designed and shows a reduced optical band gap of 1.70 eV impressive photocatalytic hydrogen evolution activity 11.84 mmol g −1 h .
Efficient CO2 electroreduction (CO2RR) to ethanol holds promise generate value‐added chemicals and harness renewable energy simultaneously. Yet, it remains an ongoing challenge due the competition with thermodynamically more preferred ethylene production. Herein, we presented a reduction predilection switch from (ethanol‐to‐ethylene ratio of ~5.4) by inherently implanting Cu sites perfluorooctane create interfacial non‐covalent interactions. The 1.83%F‐Cu2O organic‐inorganic hybrids (OIHs)...
Water adsorption on graphene edges was studied by field emission (FE) experiments and first principles simulation. By analyzing the FE current change with temperature, it concluded that intrinsic of a edge is consistent Fowler-Nordheim (FN) theory. The noise IV non-linearity FN curves at room-temperature can be interpreted effects. speculated as most responsible gas specie. We have calculated work function VASP. results show water will lower edge, while increasing surface.
The catalytic activity for the hydrogen evolution reaction of single-atom catalysts based on cost-efficient defective TiN(100) surface was theoretically studied. Among forty-three systems, ten ones are predicted to be efficient.