催化作用
氨生产
氨
杠杆(统计)
缩放比例
对偶(语法数字)
双重角色
巴(单位)
化学
工业生产
纳米技术
化学物理
材料科学
工艺工程
生化工程
环境科学
组合化学
计算机科学
物理
有机化学
工程类
气象学
艺术
几何学
数学
文学类
机器学习
凯恩斯经济学
经济
作者
Xingshuai Lv,Junxian Liu,Liangzhi Kou,Kar Wei Ng,Shuangpeng Wang,Thomas Frauenheim,Hui Pan
标识
DOI:10.1021/acscatal.3c03160
摘要
Industrial ammonia (NH3) production via the Haber–Bosch (H–B) process is a great achievement of the 20th century, but its energy-intensive character renders NH3 production costly. Despite considerable efforts, progress in developing an efficient H–B catalyst that operates under near-ambient conditions has been slow. In this study, we leverage the confinement concept to facilitate low-temperature and low-pressure NH3 synthesis by constructing three-dimensional (3D) dual-site environments. Through first-principles calculations and microkinetic modeling, we demonstrate that the 3D confined dual site on diporphyrins can surpass the limitations imposed by energy-scaling relations, resulting in a significantly increased turnover frequency (TOF) for NH3 production. Notably, the calculated TOF is 2–3 orders of magnitude higher than that of the commercial ruthenium catalyst at the same working conditions, thus enabling a much-milder H–B process, e.g., at a dramatically decreased working pressure of 10 bar at 590 K. We believe that the strategy will pave the way for the development of economically viable alternatives to current industrial processes.
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