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Updated: Jan 30, 2026

Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture
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Published on: May 13, 2018

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对于预测聚二基进化催化剂的氧化还原潜力,DFT的可靠性有多大?

Sheetal Ranaut1, Shivnath Mazumder1

  • 1Department of Chemistry, Indian Institute of Technology Jammu, Jammu, Jammu and Kashmir, 181221, India. shivnath.mazumder@iitjammu.ac.in.

Physical chemistry chemical physics : PCCP
|January 29, 2026
PubMed
概括

地球上丰富的金属复合物显示出进化反应 (HER) 的前景. 这项研究将计算方法作为准确预测氧化还原潜力的基准,确定用于催化剂发现的最高性能函数.

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