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Catalytic battle of activated carbon supported transition metal atom towards adsorption and dissociation of molecular hydrogen: Progress towards quantum chemical application on renewable energy resource.
J Mol Graph Model
September 2024
Department of Chemistry, Assam University, Silchar, 788011, Assam, India. Electronic address:
Article Synopsis
- DFT analysis shows that hydrogen molecules are effectively adsorbed and dissociated on transition metal-doped activated carbon (AC), enhancing hydrogen storage capabilities.
- Transition metals preferentially occupy the five-membered rings of AC, which become more deformed compared to six-membered rings upon doping, indicating structural changes that impact catalyst performance.
- Among the metals studied, Ru, Rh, Os, and Ir doped ACs demonstrate superior hydrogen dissociation efficiency, while Cu doped AC is the least effective, supported by evaluations of bond lengths, vibrational analysis, and Gibbs free energy changes.
Designing 3d Transition Metal Cation-Doped MRuO As Durable Acidic Oxygen Evolution Electrocatalysts for PEM Water Electrolyzers.
J Am Chem Soc
June 2024
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, PR China.
The continuous dissolution and oxidation of active sites in Ru-based electrocatalysts have greatly hindered their practical application in proton exchange membrane water electrolyzers (PEMWE). In this work, we first used density functional theory (DFT) to calculate the dissolution energy of Ru in the 3d transition metal-doped MRuO (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) to evaluate their stability for acidic oxygen evolution reaction (OER) and screen out ZnRuO as the best candidate. To confirm the theoretical predictions, we experimentally synthesized these MRuO materials and found that ZnRuO indeed displays robust acidic OER stability with a negligible decay of η after 15 000 CV cycles.
View Article and Find Full Text PDFRevealing the synergistic effect of Ni single atoms and adjacent 3d metal doped Ni nanoparticles in electrocatalytic CO reduction.
Nanoscale Adv
April 2024
State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology Beijing 100029 P. R. China +86 10 64431832 +86 10 64431832.
Herein, we report the successful fabrication of a series of transition metal doped Ni nanoparticles (NPs) coordinated with Ni single atoms in nitrogen-doped carbon nanotubes (denoted as NiM-NCNTs, M = Mn, Fe, Co, Cu and Zn; Ni = Ni single atom). X-ray absorption fine structure reveals the coexistence of Ni single atoms with Ni-N coordination and NiM NPs. When applied for electrocatalytic CORR, the NiM-NCNT compounds show the Faradaic efficiency of CO (FE) with a volcano-like tendency of Mn < Fe ≈ Co < Zn < Cu, in which the NiCu-NCNT exhibits the highest FE of 96.
View Article and Find Full Text PDFChemical reactivity of graphene doped with 3d transition metals: nothing compares to a single vacancy.
J Mol Model
March 2024
Computational Nanotechnology, DETEMA, Facultad de Química, UDELAR, CC 1157, 11800, Montevideo, Uruguay.
Context: Finding catalysts that do not rely on the use of expensive metals is one of the requirements to achieve sustainable production. The reactivity of graphene doped with 3d transition metals was studied. All dopants enhanced the reactivity of graphene and performed better than Stone-Wales defects and divacancies, but were inferior to monovacancies.
View Article and Find Full Text PDFDoping Ru on FeNi LDH/Fe-MOF heterogeneous core-shell structure for efficient oxygen evolution.
Dalton Trans
March 2024
College of Chemistry, Nankai University, Tianjin, 300071, China.
Noble metal-based catalysts such as RuO and IrO are widely used in the catalysis of the OER. However, because of their high price and poor stability, it is urgent to develop transition metal-based electrocatalysts with low precious metal doping as an alternative. Layered double hydroxides (LDHs) grown on 3D metal-organic frameworks (MOFs) are ideal for doping precious metals owing to abundant defects at the heterointerface, large surface area, and intrinsic oxygen evolution activity.
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