Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

D Tian, SR Denny, K Li, H Wang, S Kattel… - Chemical Society …, 2021 - pubs.rsc.org
Transition metal carbides and nitrides are interesting non-precious materials that have been
shown to replace or reduce the loading of precious metals for catalyzing several important …

A review of hetero-structured Ni-based active catalysts for urea electrolysis

J Li, S Wang, S Sun, X Wu, B Zhang… - Journal of Materials …, 2022 - pubs.rsc.org
Urea electrooxidation has received considerable attention because of its tremendous
practical application in environmental protection and energy regeneration. The catalytic …

Single-Atom Rhodium on Defective gC3N4: A Promising Bifunctional Oxygen Electrocatalyst

H Niu, X Wan, X Wang, C Shao… - ACS Sustainable …, 2021 - ACS Publications
It is highly desirable to design bifunctional electrocatalysts to realize highly efficient oxygen
evolution/reduction reaction (OER/ORR). Herein, density functional theory (DFT) …

[HTML][HTML] Designing single-atom catalysts toward improved alkaline hydrogen evolution reaction

F Abdelghafar, X Xu, Z Shao - Materials Reports: Energy, 2022 - Elsevier
Electrochemical water splitting powered by renewables-generated electricity represents a
promising approach for green hydrogen production. However, the sluggish kinetics for the …

Heteroatom Coordination Regulates Iron Single‐Atom‐Catalyst with Superior Oxygen Reduction Reaction Performance for Aqueous Zn‐Air Battery

Y He, Y Jia, B Yu, Y Wang, H Li, Y Liu, Q Tan - Small, 2023 - Wiley Online Library
Platinum group metal (PGM)‐free M‐N‐C catalysts have exhibited dramatic electrocatalytic
performance and are considered the most promising candidate of the Pt catalysts in oxygen …

Highly active sites of NiVB nanoparticles dispersed onto graphene nanosheets towards efficient and pH-universal overall water splitting

M Arif, G Yasin, M Shakeel, MA Mushtaq, W Ye… - Journal of Energy …, 2021 - Elsevier
Production of hydrogen (H 2) and oxygen (O 2) through electrocatalytic water splitting is one
of the sustainable, green and pivotal ways to accomplish the ever-increasing demands for …

Heterostructured bimetallic phosphide nanowire arrays with lattice-torsion interfaces for efficient overall water splitting

H Zhang, H Li, Y Zhou, F Tan, R Dai, X Liu, G Hu… - Journal of Energy …, 2023 - Elsevier
Designing cost-effective and high-efficiency electrocatalysts is critical to the water splitting
performance during hydrogen generation. Herein, we have developed Fe 2 P-Co 2 P …

Enhancing electrochemical performance and corrosion resistance of nickel-based catalysts in seawater electrolysis: focusing on OER and HER

Y Xin, Q Hua, C Li, H Zhu, L Gao, X Ren… - Journal of Materials …, 2024 - pubs.rsc.org
Hydrogen production by electrochemical hydrogen evolution reaction (HER) using eco-
friendly seawater electrolysis can help address the energy shortage. However, insoluble …

FeS 2-anchored transition metal single atoms for highly efficient overall water splitting: a DFT computational screening study

Y Yang, J Liu, F Liu, Z Wang, D Wu - Journal of Materials Chemistry A, 2021 - pubs.rsc.org
Hydrogen production from water electrolysis using renewable electricity is widely regarded
as a highly promising route to solve the energy crisis of human society. However, the …

Understanding the hydrogen evolution reaction activity of doped single-atom catalysts on two-dimensional GaPS4 by DFT and machine learning

T Liu, X Zhao, X Liu, W Xiao, Z Luo, W Wang… - Journal of Energy …, 2023 - Elsevier
As a zero-carbon fuel, hydrogen can be produced via electrochemical water splitting using
clean electric energy by the hydrogen evolution reaction (HER) process. The ultimate goal of …