High-Performance Computing Unit (CECC-HCU), Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Chulalongkorn University, Bangkok, 10330, Thailand.
Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Chulalongkorn University, Bangkok, 10330, Thailand.
Phys Chem Chem Phys. 2023 Feb 15;25(7):5327-5342. doi: 10.1039/d2cp05124a.
Ammonia synthesis from nitrogen is a vital process and a necessity in a variety of applications including energy, pharmaceutical, agricultural, and chemical applications. The electro- and photocatalytic nitrogen reduction reactions (NRRs) are promising sustainable processes operated under milder conditions than the conventional Haber-Bosch process. However, the main pain points of these catalytic processes are their low selectivity and low efficiency. This perspective presents the recent status and the design protocols for developing promising 2D/2D heterojunction catalysts for the NRR, using the first-principles approach. The current theoretical studies are briefly discussed, and available methods are suggested for the development and design of new potential 2D/2D heterojunctions as efficient electro- and photo-NRR catalysts.
从氮气合成氨是一种重要的过程，在能源、制药、农业和化学应用等多种应用中都有必要。电催化和光催化氮还原反应（NRRs）是一种很有前途的可持续过程，其操作条件比传统的哈伯-博世工艺温和。然而，这些催化过程的主要痛点是选择性和效率低。本观点介绍了使用第一性原理方法开发用于 NRR 的有前途的 2D/2D 异质结催化剂的最新现状和设计方案。简要讨论了当前的理论研究，并提出了开发和设计新的潜在 2D/2D 异质结作为高效电催化和光催化 NRR 催化剂的方法。
