First-principles density functional theory (DFT) simulation is a commonly used method to study the reaction mechanism of catalysts and provide explanations and guidance to experiments.

In this study, DFT simulation is used to investigate carbon-based non-precious metal electrocatalysts for oxygen reduction reaction (ORR). It is found that ORR activity of Ce single atom doped in N-doped porous carbon support is close to that of Pt/C. The ORR activation energy barrier is 1.6 eV for CeN₄-C and 0.39 eV for Ce (OH) N₄-C, suggesting that the active site may be partially blocked by OH. In another study, the results of DFT indicate that the activation energy barrier of pyridinic N in metal-free N doped graphene is much lower than that of graphene. This indicates that the former one is t...[ Read more ]

First-principles density functional theory (DFT) simulation is a commonly used method to study the reaction mechanism of catalysts and provide explanations and guidance to experiments.

In this study, DFT simulation is used to investigate carbon-based non-precious metal electrocatalysts for oxygen reduction reaction (ORR). It is found that ORR activity of Ce single atom doped in N-doped porous carbon support is close to that of Pt/C. The ORR activation energy barrier is 1.6 eV for CeN₄-C and 0.39 eV for Ce (OH) N₄-C, suggesting that the active site may be partially blocked by OH. In another study, the results of DFT indicate that the activation energy barrier of pyridinic N in metal-free N doped graphene is much lower than that of graphene. This indicates that the former one is the main active site.

The results of DFT illustrate that TaB, ZrB, and Ta_1/2Zr_1/2B can be used as good electrocatalysts for nitrogen reduction reaction (NRR). The calculated overpotentials of TaB, ZrB, and Ta_1/2Zr_1/2B are 0.67, 0.66, and 0.63 eV, respectively. The hydrogen evolution reaction kinetics of TaB and ZrB are less competitive than that of NRR with higher energy barriers.

DFT calculation explains that experiments of covering Zn-MOF-74 onto ZIF-8@Pd increase the probability of selectively hydrogenating C=C bond from 91% to 99%. All calculations show that Pd nanoparticles have intrinsic hydrogenation selectivity for C=C bond over -NO₂ group. Meanwhile, ZIF-8 and Zn-MOF-74 both facilitate the selective hydrogenation of C=C bonds. However, Zn-MOF-74@Pd has better selective property than ZIF-8@Pd owing to the coordinated unsaturated sites (CUSs).