Abstract
Boron-doped diamond (BDD) has attracted much attention from various viewpoints such as superconductivity and electrochemical applications. To understand these characters, first-principles calculation studies based on density functional theory (DFT) have been performed in some decades. Associated with the BDD superconductivity, many calculations of bulk BDD characters such as the electronic states, Boron configurations inside and so on were carried out, providing a reasonable superconductivity mechanism. In contrast, mechanisms of the electrochemical behaviors remain mostly unresolved. Due to the heavy computational costs, most studies examined BDD surfaces in vacuum and the adsorption of some water molecules. These provided some meaningful aspects, but were insufficient to understand the interfacial redox (electron transfer) reactions between the BDD electrode and the aqueous solution. Recently, DFT molecular dynamics calculations of the BDD/water interfaces were performed, which indicated the equilibrium structures and electronic states of the BDD/water interfaces as well as their dependence on the BDD electrode termination. Besides, a theory to understand the interfacial electron transfer mechanism was provided, on the basis of the DFT results. In this chapter, these theoretical analyses via DFT calculations of BDD bulk, surfaces in vacuum and interfaces with water are surveyed. This will give a useful perspective for the future theoretical and computational studies of electrochemical reactions of the BDD electrode, and the other electrode materials as well.
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Tateyama, Y., Futera, Z., Ootani, Y., Iizuka, S., Anh, L.T. (2022). Computational Aspects of Surface and Interface of BDD Electrode. In: Einaga, Y. (eds) Diamond Electrodes. Springer, Singapore. https://doi.org/10.1007/978-981-16-7834-9_5
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