Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study

Structural, thermoelectric, elastic, and electronic properties of XPdH3 (X = Li, Na, K) for hydrogen storage application: A first principle study

“…Total energy of a hydrogen molecule (H2) Etot (H2) = −2.320 Ryd (≈ -31.5652 eV) is used and has been taken from [66]. Where ∆H is the formation energy while ∆S is the entropy change (ΔS = 130.7 J/mol K) [66]. The desorption temperature (T) corresponds to the point at which the ∆G is equal to zero.…”

Computational Understanding of Effect of Alkali Earth Metal Dopants on Dehydrogenation Thermodynamics of MgH2 Nanoparticles

“…Raza et al conducted research that demonstrated the beneficial effect of the incorporation of Be on the desorption performance of MgH 2 , through the investigation of Mg 4 H 8 , Mg 3 BeH 8 , Mg 2 Be 2 H 8 , and MgBe 3 H 8 models, as observed through density functional theory (DFT) calculations. 15 They revealed that doping with Be resulted in significant enhancements in the thermodynamic properties, and storage capacities and weakening of the Mg−H bonds. Um Fe codoping in MgH 2 destabilized MgH 2 thermodynamically, exhibiting the thermodynamic preference of the codoping to single-doping of Ti or Fe.…”

“…To address the limitations of MgH 2 as a metal hydride, numerous researchers have conducted studies on doping MgH 2 with other metals, with the goal of enhancing its performance. − Dong et al studied the influence of doping with amorphous Zr 0.67 Ni 0.33 -containing nano-ZrO 2 on the hydrogen sorption kinetics and thermodynamics of the Mg/MgH 2 system . They addressed that the possible dissolution of Ni could assist the destabilization of MgH 2 , resulting in reduced enthalpies and a lowered desorption temperature (∼543 K) compared to pure MgH 2 .…”

“…They addressed that the possible dissolution of Ni could assist the destabilization of MgH 2 , resulting in reduced enthalpies and a lowered desorption temperature (∼543 K) compared to pure MgH 2 . Raza et al conducted research that demonstrated the beneficial effect of the incorporation of Be on the desorption performance of MgH 2 , through the investigation of Mg 4 H 8 , Mg 3 BeH 8 , Mg 2 Be 2 H 8 , and MgBe 3 H 8 models, as observed through density functional theory (DFT) calculations . They revealed that doping with Be resulted in significant enhancements in the thermodynamic properties, and storage capacities and weakening of the Mg–H bonds.…”

Exploring the potential of ternary nanocomposite in biosensor development

“…The ternary nanocomposites are utilised in the development of several biosensors due to their versatility [16][17][18], and they have been employed to improve biosensing sensitivity and signal amplification by combining various nanoscale building components, such as metallic nanoparticles, quantum dots, and carbon-based materials [16][17][18]. The ternary nanocomposite's integrated features result in exceptionally excellent signal transduction, allowing analytes to be detected at extremely low concentrations [19][20]. Ternary nanomaterials are utilised to improve selectivity and specificity in biosensors [21,22].…”