Achieving accuracy and efficiency at the same time: a new kinetic Monte Carlo approach for complicated catalytic systems

• 来源期刊: 中国科学:化学（英文版）
• 年，卷（期）: 2018,（12）
• 页码范围: 1479-1480
• 页数: 2页
• 语种: 英文

摘要

Rational design/screening of more active,more selective,and less expensive catalysts has long been an important target in heterogeneous catalysis [1].In recent decades,the advances of density functional theory (DFT) calculations allow us to theoretically evaluate the activity of catalysts.As shown in Figure 1(a),kinetics serves as the link between the atomic-scale properties obtained by DFT and turnover frequency (TOF) of catalysts.Among that,phenomenological kinetics (PK),which usually assumes no correlation between surface adsorbates and considers the reacting mixture as an ideal solution,are most widely used.However,the adsorbate-adsorbate interactions [2,3] were recently found of great importance and markedly influence micro-kinetic results.