2015年4月18日 · Here, we use density functional theory with the on-site Coulomb U term to study the structure and stability of the two possible truncations of Co 3 O 4 (110) in the presence of …

2018年1月1日 · Because of the importance of tricobalt tetraoxide (Co 3 O 4) surfaces in many potential applications and the remarkable stability of its (100) plane, we employ DFT+U …

2025年2月1日 · The objective of this research is to formulate a DFT-based rate equation that captures the decomposition kinetics of Co 3 O 4 within the TCES framework. The model is …

The reaction mechanism of CO oxidation on the Co 3 O 4 (110) and Co 3 O 4 (111) surfaces is investigated by means of spin-polarized density functional theory (DFT) within the GGA+U …

2024年10月1日 · Explored thermodynamically feasible oxygen evolution reaction pathways for perfect and defective Co3 O 4 (111) surfaces. The adsorbate evolution mechanism (AEM) of …

2014年11月25日 · First-principles density functional theory (DFT) and a many-body Green’s function method have been employed to elucidate the electronic, magnetic, and photonic …

2018年8月9日 · The DFT+U method provides an effective approach to correctly reproduce the material bulk properties of strongly correlated transition metal oxides (TMO) such as magnetic …

DFT+U Study of the Surface Structure and Stability of Co3O4 (110): Dependence on U The (110) surface of tricobalt tetraoxide, Co (110), has attracted considerable interest because of its high …

2017年9月1日 · In this study, we investigated the structural, electronic and magnetic properties of Co3O4 (100) surface using density functional theory calculations. By considering both …

2020年4月16日 · The mechanisms for oxygen reduction reaction (ORR) on the naturally exposed (110) and (111) surfaces of Co 3 O 4 have been investigated with density functional theory …