Boron: elementary challenge for experimenters and theoreticians

B Albert, H Hillebrecht - Angewandte Chemie International …, 2009 - Wiley Online Library
Many of the fundamental questions regarding the solid‐state chemistry of boron are still
unsolved, more than 200 years after its discovery. Recently, theoretical work on the …

Prediction of novel ultrahard phases in the B–C–N system from first principles: Progress and problems

VL Solozhenko, SF Matar - Materials, 2023 - mdpi.com
The modern synthesis of superhard and, especially, ultrahard phases is a fascinating area of
research that could lead to the design of new, industrially important materials …

Carbon-doped BN nanosheets for metal-free photoredox catalysis

C Huang, C Chen, M Zhang, L Lin, X Ye, S Lin… - Nature …, 2015 - nature.com
The generation of sustainable and stable semiconductors for solar energy conversion by
photoredox catalysis, for example, light-induced water splitting and carbon dioxide …

[HTML][HTML] GPAW: An open Python package for electronic structure calculations

JJ Mortensen, AH Larsen, M Kuisma… - The Journal of …, 2024 - pubs.aip.org
We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

Single-metal-atom site with high-spin state embedded in defective BN nanosheet promotes electrocatalytic nitrogen reduction

C Fang, W An - Nano Research, 2021 - Springer
Single-atom catalysts (SACs) especially supported on two-dimensional nitrogen-doped
carbon substrate have been widely reported to be able to effectively promote electrocatalytic …

Template-free synthesis of highly porous boron nitride: insights into pore network design and impact on gas sorption

S Marchesini, CM McGilvery, J Bailey, C Petit - ACS nano, 2017 - ACS Publications
Production of biocompatible and stable porous materials, eg, boron nitride, exhibiting
tunable and enhanced porosity is a prerequisite if they are to be employed to address …

Carbon-doped boron nitride nanosheets with adjustable band structure for efficient photocatalytic U (VI) reduction under visible light

Y Wang, G Chen, H Weng, L Wang, J Chen… - Chemical Engineering …, 2021 - Elsevier
Effectively separating uranium from aqueous solution is pivotal in the sustainable
development of the nuclear industry and environmental protection. In this work, non-metal …

Pure Boric Acid Does Not Show Room‐Temperature Phosphorescence (RTP)

Z Wu, JC Roldao, F Rauch, A Friedrich… - Angewandte Chemie …, 2022 - Wiley Online Library
Boric acid (BA) has been used as a transparent glass matrix for optical materials for over
100 years. However, recently, apparent room‐temperature phosphorescence (RTP) from BA …

Water Electric Field Induced Modulation of the Wetting of Hexagonal Boron Nitride: Insights from Multiscale Modeling of Many-Body Polarization

S Luo, RP Misra, D Blankschtein - ACS nano, 2024 - ACS Publications
Understanding the behavior of water contacting two-dimensional materials, such as
hexagonal boron nitride (hBN), is important in practical applications, including seawater …

Ab initio molecular dynamics and lattice dynamics-based force field for modeling hexagonal boron nitride in mechanical and interfacial applications

A Govind Rajan, MS Strano… - The journal of physical …, 2018 - ACS Publications
Hexagonal boron nitride (hBN) is an up-and-coming two-dimensional material, with
applications in electronic devices, tribology, and separation membranes. Herein, we utilize …