Related Experiment Video
Updated: Mar 24, 2026
Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
Published on: February 8, 2018
Theoretical study on the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(110)
Jiajia Wang1, Aibin Ma2, Zhaosheng Li3
1College of Mechanics and Materials, Hohai University, Nanjing 210098, P. R. China. aibin-ma@hhu.edu.cn and National Laboratory of Solid State Microstructures, Department of Physics, Ecomaterials and Renewable Energy Research Center (ERERC), and College of Engineering and Applied Sciences, Nanjing University, Nanjing 210093, P. R. China. zsli@nju.edu.cn.
Abstract:
A recent experiment revealed that the Ta3N5 semiconductor with orientation along the (110) surface exhibited improved photoelectrochemical activities, but the role of the (110) surface in the improved photoelectrochemical activity remains unclear. In this study, density functional theory calculations were performed to investigate the surface stabilities, surface electronic structures and water splitting behavior of the Ta3N5(110) surface with and without oxygen impurities. The results showed that, on the clean and oxygen impurity containing (110) surfaces, the energy barriers of water splitting were as low as 0.05 and 0.06 eV, respectively, suggesting that the Ta3N5(110) surface is a promising candidate for water splitting. The lower energy barriers of water splitting on the Ta3N5(110) surface may be ascribed to the easy migration of the H atom from the surface Ta atom to the nearby N atom. Furthermore, the surface energies and surface electronic structures revealed that the Ta3N5(110) surface contained less oxygen impurities, which is in accordance with the experimental observations.
Related Concept Videos
02:57Surface Tension, Capillary Action, and Viscosity
The various IMFs between identical molecules of a substance are examples of cohesive forces. The molecules within a liquid are surrounded by other molecules and are attracted equally in all directions by the cohesive forces within the liquid. However, the molecules on the surface of a liquid are attracted only by about one-half as many molecules. Because of the unbalanced molecular attractions on the surface molecules, liquids contract to form a shape that minimizes the number...
01:25Adsorption Isotherms II
01:16Surface Tension and Surface Energy
Consider a beaker filled with liquid. The bulk molecules in the liquid experience equal attractive forces on all sides with the surrounding molecules. However, the surface molecules experience a net attractive force downward due to the bulk molecules. The surface of the liquid behaves like a stretched membrane,...
01:22Surface Tension of Fluid
Surface tension varies...
01:29Adsorption Isotherms I