Generalized principles for the descriptor-based design of supported gold catalysts

• المؤلفون الرئيسيون: Rekhi, Lavie, Trinh, Quang Thang, Prabhu, Asmee M., Choksi, Tej S.
• مؤلفون آخرون: School of Chemistry, Chemical Engineering and Biotechnology
• التنسيق: مقال
• اللغة: English
• منشور في: 2024
• الموضوعات: Chemistry; Density functional theory; Metal-support interactions
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/180826
• المؤسسة: Nanyang Technological University

We postulate generalized principles for determining catalytic descriptors like the adsorption energy of CO*, across interfacial active sites of gold catalysts having varying coordination numbers and differing proximity to the support. These principles are derived using Density Functional Theory (DFT...