Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO4(010)/FeOOH Photoanodes

AM Hilbrands, S Zhang, C Zhou, G Melani… - Journal of the …, 2023 - ACS Publications
Photoanodes used in a water-splitting photoelectrochemical cell are almost always paired
with an oxygen evolution catalyst (OEC) to efficiently utilize photon-generated holes for …

Ultra-efficient americium/lanthanide separation through oxidation state control

Z Wang, JB Lu, X Dong, Q Yan, X Feng… - Journal of the …, 2022 - ACS Publications
Lanthanide/actinide separation is a worldwide challenge for atomic energy and nuclear
waste treatment. Separation of americium (Am), a critical actinide element in the nuclear fuel …

Insight into the effect of microplastics on photocatalytic degradation tetracycline by a dissolvable semiconductor-organic framework

R Jiang, G Lu, L Zhang, Y Chen, J Liu, Z Yan… - Journal of Hazardous …, 2024 - Elsevier
The presence of microplastics (MPs) in large quantities in the aqueous environment
significantly affects the degradation process of water pollution. Still, the interaction between …

Computation-aided development of next-generation extractants for trivalent actinide and lanthanide separation

X Yang, D Fang, L Chen, Y Liu, S Wang, L Xu, A Zhang… - JACS Au, 2024 - ACS Publications
The chemical similarities between trivalent actinides [An (III)] and lanthanides [Ln (III)]
present a significant challenge in differentiating and separating them, which is a key step …

Coordination sphere of lanthanide aqua ions resolved with ab initio molecular dynamics and X-ray absorption spectroscopy

RC Shiery, JL Fulton, M Balasubramanian… - Inorganic …, 2021 - ACS Publications
To resolve the fleeting structures of lanthanide Ln3+ aqua ions in solution, we (i) performed
the first ab initio molecular dynamics (AIMD) simulations of the entire series of Ln3+ aqua …

4f/5d Hybridization Induced Single-Electron Delocalization in an Azide-Bridged Dicerium Complex

Y Guo, XL Jiang, QY Wu, K Liu, W Wang… - Journal of the …, 2024 - ACS Publications
Dilanthanide complexes with one-electron delocalization are important targets for
understanding the specific 4f/5d-bonding feature in lanthanide chemistry. Here, we report an …

Activation of lattice and adatom oxygen by highly stable ceria-supported Cu single atoms

CE García-Vargas, G Collinge, D Yun, MS Lee… - ACS …, 2022 - ACS Publications
Requiring catalysts to be both active yet stable over long periods of time under variable
reaction conditions including high and low temperatures is a daunting challenge due to the …

The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory

E Rossomme, LA Cunha, W Li, K Chen… - Journal of Chemical …, 2023 - ACS Publications
The pseudopotential (PP) approximation is one of the most common techniques in
computational chemistry. Despite its long history, the development of custom PPs has not …

Innovative hybrid and bifunctional rare earth complexes as corrosion inhibitors for AA2024 Alloy: Electrochemical and surface analysis enhanced by DFT/MD …

A Simović, B Milovanović, M Etinski, L Matović… - Applied Surface …, 2024 - Elsevier
The hybrid inorganic–organic compounds, RE-thioglycolates (RE= Ce, Nd, Sm), were
analyzed as effective green corrosion inhibitors of AA2024 alloy in 0.1 M NaCl solution …

Structures of Th 4+ aqueous solutions: insights from AIMD and metadynamics simulations

Y He, JB Lu, YY Zhang, HS Hu, J Li - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
Solution chemistry of actinide ions is critical to understanding the solvation behaviors and
hydrolysis process. Using tetravalent thorium ion Th4+ as a representative example, we …