Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO4(010)/FeOOH Photoanodes
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 …
with an oxygen evolution catalyst (OEC) to efficiently utilize photon-generated holes for …
Ultra-efficient americium/lanthanide separation through oxidation state control
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 …
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 …
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 …
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 …
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 …
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
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 …
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
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 …
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 …
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 …
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
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 …
hydrolysis process. Using tetravalent thorium ion Th4+ as a representative example, we …