A density functional theory study on the selective catalytic reduction of NO by NH3 reactivity of α-Fe2O3 (0 0 1) catalyst doped by Mn, Ti, Cr and Ni

Ammonia deep chemical looping combustion on perfect and reduced Fe 2 O 3 : A theoretical account

“…E [surface] and E [NH 3 ] is the energy of the corresponding surface and the isolated NH 3 molecule, respectively. As shown in Figure 3, the calculated E ads for NH 3 adsorption on Fe 2 O 3 , Fe 2 O 2.5 , Fe 2 O 2.25 , Fe 2 O 2 , Fe 2 O 1.75 , and Fe is −1.23 eV (close to the results of Zhu et al with the E ads of −1.22 eV and Fang et al), 39,40 −1.28, −1.29, −1.31, −1.29, and −1.22 eV, respectively. E ads of −1.22 eV for the NH 3 ‐Fe adsorption system is higher than −0.98 eV for NH 3 adsorption on Fe(100), 41 since the reduced Fe surface from Fe 2 O 3 shows more structural defects and hence higher activity than the perfect Fe(100).…”

Unravelling the atomistic mechanisms underpinning the morphological evolution of Al-alloyed hematite

“…16 Density functional theory calculations also revealed the potential uses of the (001) surface for CO 2 reduction, NO reduction, and oxygen reduction reactions. [17][18][19] Moreover, the (001) surface enables high stability for hematite when it is exposed to N 2 , air, humid air, and deionized water. 20 Doping aluminium with a concentration of less than 15 at% is a proven method in promoting the formation of the (001) surface-dominating hematite nanoparticles.…”

Fabrication of Hematite Photoanode Consisting of (110)‐Oriented Single Crystals

“…Although, the η bulk value of Fe‐25 is higher than that of Fe‐40, its value is still low, which could be attributed to the intrinsic poor electrical conductivity of α‐Fe 2 O 3 . It has been reported that the introduction of oxygen vacancies in α‐Fe 2 O 3 could be an easy way to improve the PEC performances by increasing the donor density and electrical conductivity of α‐Fe 2 O 3 photoanodes [43–47] . Thus, in order to further improve the PEC performance of Fe‐25 photoanode, annealing treatment was carried out by keeping Fe‐25 in an oven at 550 °C for 2 h (denoted as Fe‐25A).…”

“…It has been reported that the introduction of oxygen vacancies in α-Fe 2 O 3 could be an easy way to improve the PEC performances by increasing the donor density and electrical conductivity of α-Fe 2 O 3 photoanodes. [43][44][45][46][47] Thus, in order to further improve the PEC performance of Fe-25 photoanode, annealing treatment was carried out by keeping Fe-25 in an oven at 550 °C for 2 h (denoted as Fe-25A). The annealing treatment did not change the structure and the morphology of the photoanode as shown in Figure S4a,b.…”