First-principles calculations for point defects in solids
Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …
decisive impact on their performance in applications. First-principles calculations have …
An atlas of two-dimensional materials
The discovery of graphene and other two-dimensional (2D) materials together with recent
advances in exfoliation techniques have set the foundations for the manufacturing of single …
advances in exfoliation techniques have set the foundations for the manufacturing of single …
Tailoring acidic microenvironments for carbon-efficient CO 2 electrolysis over a Ni–N–C catalyst in a membrane electrode assembly electrolyzer
CO2 electrolysis converting CO2 into valuable fuels and chemicals powered by renewable
electricity shows great promise for practical applications. However, it suffers from low energy …
electricity shows great promise for practical applications. However, it suffers from low energy …
[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
Broken kramers degeneracy in altermagnetic mnte
Altermagnetism is a newly identified fundamental class of magnetism with vanishing net
magnetization and time-reversal symmetry broken electronic structure. Probing the unusual …
magnetization and time-reversal symmetry broken electronic structure. Probing the unusual …
A revised mechanistic model for sodium insertion in hard carbons
Hard carbons have shown considerable promise as anodes for emerging sodium-ion battery
technologies. Current understanding of sodium-storage behaviour in hard carbons attributes …
technologies. Current understanding of sodium-storage behaviour in hard carbons attributes …
Understanding of Neighboring Fe‐N4‐C and Co‐N4‐C Dual Active Centers for Oxygen Reduction Reaction
H Li, Y Wen, M Jiang, Y Yao, H Zhou… - Advanced Functional …, 2021 - Wiley Online Library
Single atomic dispersed M‐N‐C (M= Fe, Co, Ni, Cu, etc.) composites display excellent
performance for catalytic reactions. However, the analysis and understanding of neighboring …
performance for catalytic reactions. However, the analysis and understanding of neighboring …
High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting
Water electrolysis is an advanced energy conversion technology to produce hydrogen as a
clean and sustainable chemical fuel, which potentially stores the abundant but intermittent …
clean and sustainable chemical fuel, which potentially stores the abundant but intermittent …
Partially Nitrided Ni Nanoclusters Achieve Energy‐Efficient Electrocatalytic CO2 Reduction to CO at Ultralow Overpotential
R Zhao, Y Wang, G Ji, J Zhong, F Zhang… - Advanced …, 2023 - Wiley Online Library
Electrocatalytic CO2 reduction reaction (CO2RR) offers a promising strategy to lower CO2
emission while producing value‐added chemicals. A great challenge facing CO2RR is how …
emission while producing value‐added chemicals. A great challenge facing CO2RR is how …
Gapless Surface Dirac Cone in Antiferromagnetic Topological Insulator
The recently discovered antiferromagnetic topological insulators in the Mn-Bi-Te family with
intrinsic magnetic ordering have rapidly drawn broad interest since its cleaved surface state …
intrinsic magnetic ordering have rapidly drawn broad interest since its cleaved surface state …