Polyoxometalates (POMs): from electroactive clusters to energy materials

MR Horn, A Singh, S Alomari… - Energy & …, 2021 - pubs.rsc.org
Polyoxometalates (POMs) represent a class of nanomaterials, which hold enormous
promise for a range of energy-related applications. Their promise is owing to their “special” …

Understanding the interaction between heteroatom-doped carbon matrix and Sb2S3 for efficient sodium-ion battery anodes

OA Jaramillo-Quintero, RV Barrera-Peralta… - Journal of Colloid and …, 2021 - Elsevier
Increasing the electrochemical performance of electrode materials in sodium ion batteries
(NIBs) remains a major challenge. Here, a combined experimental and theoretical …

Adsorption behavior of cytosine and guanine nucleobases on graphyne nanosheets: a DFT study

S Madhumitha, V Nagarajan… - … and Theoretical Chemistry, 2019 - Elsevier
We explored the cytosine and guanine nitrogenous bases adsorption over pure and boron
substituted graphyne (Gpn) nanosheet. Initially, the stability of Gpn nanosheet is ascertained …

Theoretical study of graphyne-γ doped with N atoms: the quest for novel catalytic materials

CA Celaya, J Muniz, LE Sansores - Fuel, 2019 - Elsevier
In this theoretical work, we present the results from Density Functional Theory (DFT)
calculations on novel systems formed by graphyne-γ (GY-γ) with defects, and Nitrogen …

Understanding bond formation and its impact on the capacitive properties of SiW12 polyoxometalates adsorbed on functionalized carbon nanotubes

A Guillén-López, ND Espinosa-Torres… - Carbon, 2018 - Elsevier
Recently, a large number of studies at the experimental level in electrochemical systems for
energy storage devices have been performed. However, theoretical approaches are highly …

Counterintuitive Adsorption of [PW11O39]7– on Au(100)

Z Lang, X Aparicio-Angles, I Weinstock… - Inorganic …, 2017 - ACS Publications
Understanding the interaction between charged species and surfaces is one of the most
challenging topics in chemistry, given its wide involvement in several fields such as …

The interaction of hyaluronic acid and graphene tuned by functional groups: a density functional study

Q Wang, W She, X Lu, P Li, Y Sun, X Liu, W Pan… - Computational and …, 2019 - Elsevier
Graphene-hyaluronic acid (HA) composites have desirable physicochemical properties for
various biomedical applications. However, pure graphene lacks functional groups for …

Advances in Rechargeable Lithium-Ion Batteries Utilizing Polyoxometalate-Functionalized Nanocarbon Materials

S Shahsavarifar, M Rezapour… - Journal of The …, 2024 - iopscience.iop.org
Polyoxometalates (POMs) are inorganic nanoclusters that consist of oxygen and transition
metals. These nanoclusters serve as excellent precursors for creating electrode materials …

The influence of tungsten oxide concentration on a carbon surface for capacitance improvement in energy storage devices: A combined experimental and theoretical …

A Guillén-López, AK Cuentas-Gallegos… - Journal of Physics and …, 2022 - Elsevier
Different concentrations of tungsten oxide (WO 3) were incorporated in nanoporous carbon,
and analyzed in supercapacitor cells. With only 1.5 wt% of WO 3, the capacitance properties …

The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations

JQ Lei, K Liu, S Huang, XL Zhou - Theoretical Chemistry Accounts, 2017 - Springer
Abstract The structural (under 5 GPa), electronic, optical and thermodynamic (under 30 GPa)
properties of bulk-PtSe 2 and two-dimensional 1-Layer-PtSe 2 were investigated via the first …