First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction
The hydrogen evolution reaction (HER) is a promising process to produce high purity
hydrogen gas. However, the overpotential of this reaction hinders its practical applications …
hydrogen gas. However, the overpotential of this reaction hinders its practical applications …
Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER)
The high over-potential associated with water splitting hinders the wide production of
hydrogen and oxygen gases. Recent advancements in this field are being made by …
hydrogen and oxygen gases. Recent advancements in this field are being made by …
Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations
Removal of commonly used dyes from water bodies has recently gained great interest from
the scientific community. Presence of the methylene blue (MB) dye in drinking water poses …
the scientific community. Presence of the methylene blue (MB) dye in drinking water poses …
Investigation of the cyclo [12] carbon nanoring and respective analogues (Al6N6 and B6N6) as support for the single atom catalysis of the hydrogen evolution reaction
A Allangawi, HH Shanaah, T Mahmood… - Materials Science in …, 2023 - Elsevier
Nowadays, the pursuit of finding suitable supports for single atom catalysts (SACs) is rising
in interest. Novel carbon-based nanostructures are most promising due to their unique …
in interest. Novel carbon-based nanostructures are most promising due to their unique …
Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl) benzenesulfonamide enol-imine …
H Louis, GJ Ogunwale, EC Agwamba… - Journal of Molecular …, 2023 - Elsevier
The spectroscopic (IR vibrational snd UV–vis analysis), structural, electronic properties,
NBO, QTAIM studies of enol-imine (A) and keto-amine (B) isomers of 4-(2‑hydroxy-3 …
NBO, QTAIM studies of enol-imine (A) and keto-amine (B) isomers of 4-(2‑hydroxy-3 …
Strengthened CO2 adsorption over Ce/Al-promoted MgO for fast capture
P Hu, S Wang, Y Zhuo - Separation and Purification Technology, 2022 - Elsevier
Big transition state (TS) energy barriers of free-state CO 2 molecules getting adsorbed on
different sites of MgO are one of the most difficult issues to accomplish fast CO 2 adsorption …
different sites of MgO are one of the most difficult issues to accomplish fast CO 2 adsorption …
[HTML][HTML] A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study
A Gong, Y Feng, C Liu, J Chen, Z Wang, T Shen - Energy Reports, 2022 - Elsevier
The electronic structure of two-dimensional (2D) materials in van der Waals heterojunctions
also appears extensive theoretical research, we use DFT-D2 theory to calculate the energy …
also appears extensive theoretical research, we use DFT-D2 theory to calculate the energy …
Illuminating the Role of Mo Defective 2D Monolayer MoTe2 toward Highly Efficient Electrocatalytic O2 Reduction Reaction
The fuel cell is one of the solutions to current energy problems as it comes under green and
renewable energy technology. The primary limitation of a fuel cell lies in the relatively slow …
renewable energy technology. The primary limitation of a fuel cell lies in the relatively slow …
The effect of long-range interactions on the infrared and Raman spectra of aragonite (CaCO3, Pmcn) up to 25 GPa
G Ulian, G Valdrè - Scientific Reports, 2023 - nature.com
Long-range interactions are relevant in the physical description of materials, even for those
where other stronger bonds give the leading contributions. In this work, we demonstrate this …
where other stronger bonds give the leading contributions. In this work, we demonstrate this …
Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants
The detection of common environmental pollutants through chemical sensors has received
significant interest from the scientific community. Acetamide (AM), benzamide (BM) …
significant interest from the scientific community. Acetamide (AM), benzamide (BM) …