The development of efficient and highly durable materials for renewable energy conversion devices is crucial to the future of clean energy demand. Herein, cage‐like quasihexagonal structured platinum nanodendrites decorated over the transition metal chalcogenide core (CoS2)‐N‐doped graphene oxide (PtNDs@CoS2‐NrGO) through optimized shape engineering and structural control technology are fabricated. The prepared electrocatalyst of PtNDs@CoS2‐NrGO is effectively used as anodic catalyst for alcohol oxidation in direct liquid alcohol fuel cells. Notably, the prepared PtNDs@CoS2‐NrGO exhibits superior electrocatalytic performance toward alcohol oxidation with higher oxidation peak current densities of 491.31, 440.25, and 438.12 mA mgpt–1 for (methanol) C1, (ethylene glycol) C2, and (glycerol) C3 fuel electrolytes, respectively, as compared to state‐of‐the‐art Pt‐C in acidic medium. The electro‐oxidation durability of PtNDs@CoS2‐NrGO is investigated through cyclic voltammetry and chronoamperometry tests, which demonstrate excellent stability of the electrocatalyst toward various alcohols. Furthermore, the surface and adsorption energies of PtNDs and CoS2 are calculated using density functional theory along with the detailed bonding analysis. Overall, the obtained results emphasize the advances in effective precious material utilization and fabricating techniques of active electrocatalysts for direct alcohol oxidation fuel cell applications.

While most of the thermoelectric materials work well only at low and mid temperatures, high-temperature thermoelectric materials (T > 900 K) are equally important for the operation of deep-spacecraft missions, nuclear reactors, and high-temperature industrial reactors. To accomplish this demand, this work provides insights into wide band gap semiconducting RFeO 3 (rare-earth orthoferrites) for high-temperature thermoelectric applications. Using the first-principles density functional theory calculations, we have demonstrated the coexistence of extremely flat and corrugated flat bands near the Fermi region in a wide band gap material. The presence of such features enhances and sustains the thermopower, electrical conductivity, and power factor, which are the crucial factors for the efficiency of thermoelectric materials. Semiclassical Boltzmann formalism was then employed to study the transport properties of four orthorhombic RFeO 3 materials (R = Pr, Nd, Sm, and Gd). Our results reveal high Seebeck coefficients (thermopower) along with the large electrical conductivities over the high hole doping carrier concentration and in the high-temperature region (T > 900 K). Furthermore, significantly large power factors are obtained with very low theoretical minimum lattice thermal conductivity in the range 1.41−1.51 W m −1 K −1 . These huge power factors directly suggest the maximum power output in RFeO 3 , which we believe is a more appropriate performance index than the figure of merit, especially for hightemperature thermoelectric applications. We also emphasize that the outcomes of our work would be certainly useful for experimentalists in designing high-temperature thermoelectric materials.

With recent thermoelectric studies concentrating too much on low- and mid-temperature applications, an interesting question is, “are there any materials suitable for high-temperature thermoelectric operations?” To answer this, we have demonstrated in this work the viability of the ternary ultrawide-band-gap materials GaB3N4 and AlB3N4 for high-temperature thermoelectric applications using the first-principles calculation method. Our accurate transport calculations, considering both elastic and inelastic scattering mechanisms, reveal the ultrahigh power factors as high as 1821 μW m–1 K–2 in GaB3N4 and 1876 μW m–1 K–2 in AlB3N4 at 2000 K. The power factors are calculated from the Seebeck coefficients and electrical conductivities for both electron and hole carrier concentrations between 1018 and 1021 cm–3. For the figure-of-merit (ZT) calculation, the obtained power factors along with the electronic thermal conductivities determined from the definite Lorenz numbers and the lattice thermal conductivities from the phonon vibrations were used. The calculated ZT values seem to be appreciable for high-temperature applications considering the materials’ stability factor and the temperature range within the optimum electron carrier concentration of 1021 cm–3. Although the lattice thermal conductivities are higher, which decrease the values of ZT, considering the ultrahigh power factors instead of the ZT factor could be the right choice for high-temperature thermoelectric applications.

The tug-of-war between the thermoelectric power factor and the figure-of-merit complicates thermoelectric material selection, particularly for mid-to-high temperature thermoelectric materials. Approaches to reduce lattice thermal conductivity while maintaining a high-power...

The rational design of the electronic band structures and the associated properties (e.g., optical) of advanced materials has remained challenging for crucial applications in optoelectronics, solar desalination, advanced manufacturing technologies, etc. In this work, using first-principles calculations, we studied the prospects of tuning the absorption spectra of graphene via defect engineering, i.e., chemical doping and oxidation. Our computational analysis shows that graphene functionalization with single hydroxyl and carboxylic acid fails to open a band gap in graphene. While single epoxide functionalization successfully opens a bandgap in graphene and increases absorptivity, however, other optical properties such as reflection, transmission, and dielectric constants are significantly altered. Boron and nitrogen dopants lead to p- and n-type doping, respectively, while fluorine dopants or a single-carbon atomic vacancy cannot create a significant bandgap in graphene. By rigorously considering the spin-polarization effect, we find that titanium, zirconium, and hafnium dopants can create a bandgap in graphene via an induced flat band around the Fermi level as well as the collapse of the Dirac cone. In addition, silicon, germanium, and tin dopants are also effective in improving the optical characteristics. Our work is important for future experimental work on graphene for laser and optical processing applications.