Effect of cobalt phosphide (CoP) vacancies on its hydrogen evolution activity via water splitting: a theoretical study

Abstract

Defect engineering plays an important role in improving the performance of catalysts. To clarify the roles of Co and P vacancy in CoP for water splitting, a theoretical study based...

The Role of Hydrogen Adsorption Site Diversity in Catalysis on Transition Metal Phosphide Surfaces

“…39 An approach embracing the often overlooked complexity of TMP surfaces and the diversity of surface adsorption sites can help us to better understand key active sites and energies for the adsorption of H. Most importantly, due to the large spread of the HBE, justification of the choice of the computation slab structure and validation from experimental results are recommended. Ni3 hollow site 14,31,34,35,38,[40][41][42] ; turquoise triangle: Ni-P bridge site 34,38,40,41 ; green square: P-top site 38,40,41 ; red dot: Co-bridge site 14,[43][44][45] ; pink square: P-top site 43,44 ; orange triangle: Co-P bridge 43 ; yellow diamond: Co hollow site 43 .…”

The Role of Hydrogen Adsorption Site Diversity in Catalysis on Transition Metal Phosphide Surfaces

“…40 Even on the same facet (i.e., Ni2P(0001)), there are multiple possible surface terminations (e.g., Ni3P2 and Ni3P terminations). 40,41 In Figure 2 we summarize the computed HBE on Ni2P(0001) 14,31,34,35,[41][42][43][44] and CoP(101) 14,[45][46][47] surfaces from reported values in the literature. The calculated HBE at the Ni3 hollow site on the Ni2P(0001) surface ranges from 0.137 to -0.543 eV.…”

Construction of dual active sites for efficient alkaline hydrogen evolution: single-metal-atoms supported on BC2N monolayers

“…Then, by strictly controlling the amount of charges, the U can be controlled in the region around U 0 . The calculated activation energies of the forward and reverse reactions related to U were substituted into eqn (10), and thus the total current density i k was calculated. In this work, the pre-exponential factor A was set as 15 according to the reported ref.…”

“…Non-noble metal-based catalysts for the alkaline HER have been extensively explored, including carbides, 7 nitrides, 8,9 phosphides, 10 oxides, 11 etc. However, their HER activities and stabilities are still far from the requirements for large-scale commercialization.…”

“…Alternatively, a feasible strategy is to create dual active sites: one for the OH* adsorption and the other for the H* adsorption. 6 Non-noble metal-based catalysts for the alkaline HER have been extensively explored, including carbides, 7 nitrides, 8,9 phosphides, 10 oxides, 11 etc. However, their HER activities and stabilities are still far from the requirements for large-scale commercialization.…”