Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

Nørskov, J. K. et al. The nature of the active site in heterogeneous metal catalysis. Chem. Soc. Rev. 37, 2163 (2008).

PubMed  Article  CAS  Google Scholar 

Kulkarni, A., Siahrostami, S., Patel, A. & Nørskov, J. K. Understanding catalytic activity trends in the oxygen reduction reaction. Chem. Rev. 118, 2302–2312 (2018).

CAS  PubMed  Article  Google Scholar 

Wodrich, M. D., Sawatlon, B., Busch, M. & Corminboeuf, C. The genesis of molecular volcano plots. Acc. Chem. Res. 54, 1107–1117 (2021).

CAS  PubMed  Article  Google Scholar 

Sabatier, P. Hydrogénations et déshydrogénations par catalyse. Ber. Dtsch. Chem. Ges. 44, 1984–2001 (1911).

CAS  Article  Google Scholar 

Calle-Vallejo, F., Martı́nez, J. I., Garcı́a-Lastra, J. M., Rossmeisl, J. & Koper, M. T. M. Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces. Phys. Rev. Lett. 108, 116103 (2012).

CAS  PubMed  Article  Google Scholar 

Busch, M., Wodrich, M. D. & Corminboeuf, C. Linear scaling relationships and volcano plots in homogeneous catalysis—revisiting the Suzuki reaction. Chem. Sci. 6, 6754–6761 (2015).

CAS  PubMed  PubMed Central  Article  Google Scholar 

Bligaard, T. et al. The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis. J. Catal. 224, 206–217 (2004).

CAS  Article  Google Scholar 

Gerischer, H. Mechanismus der elektrolytischen Wasserstoffabscheidung und Adsorptionsenergie von atomarem Wasserstoff. Bull. Soc. Chim. Belg. 67, 506–527 (2010).

Article  Google Scholar 

Parsons, R. The rate of electrolytic hydrogen evolution and the heat of adsorption of hydrogen. Trans. Faraday Soc. 54, 1053 (1958).

CAS  Article  Google Scholar 

Nørskov, J. K., Bligaard, T., Rossmeisl, J. & Christensen, C. H. Towards the computational design of solid catalysts. Nat. Chem. 1, 37–46 (2009).

PubMed  Article  CAS  Google Scholar 

Man, I. C. et al. Universality in oxygen evolution electrocatalysis on oxide surfaces. ChemCatChem 3, 1159–1165 (2011).

CAS  Article  Google Scholar 

Medford, A. J. et al. From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis. J. Catal. 328, 36–42 (2015).

CAS  Article  Google Scholar 

Medford, A. J. et al. Activity and selectivity trends in synthesis gas conversion to higher alcohols. Top. Catal. 57, 135–142 (2014).

CAS  Article  Google Scholar 

Andersen, M., Medford, A. J., Nørskov, J. K. & Reuter, K. Analyzing the case for bifunctional catalysis. Angew. Chem. Int. Ed. 55, 5210–5214 (2016).

CAS  Article  Google Scholar 

Busch, M. et al. Beyond the top of the volcano? A unified approach to electrocatalytic oxygen reduction and oxygen evolution. Nano Energy 29, 126–135 (2016).

CAS  Article  Google Scholar 

Exner, K. S. Recent advancements towards closing the gap between electrocatalysis and battery science communities: the computational lithium electrode and activity–stability volcano plots. ChemSusChem 12, 2330–2344 (2019).

CAS  PubMed  Google Scholar 

Anand, M., Rohr, B., Statt, M. J. & Nørskov, J. K. Scaling relationships and volcano plots in homogeneous catalysis. J. Phys. Chem. Lett. 11, 8518–8526 (2020).

CAS  PubMed  Article  Google Scholar 

Swiegers, G. Mechanical catalysis: Methods of enzymatic, homogeneous, and heterogeneous catalysis. (John Wiley, 2008).

Sues, P. E., Lough, A. J. & Morris, R. H. Stereoelectronic factors in iron catalysis: synthesis and characterization of aryl-substituted iron(II) carbonyl pnnp complexes and their use in the asymmetric transfer hydrogenation of ketones. Organometallics 30, 4418–4431 (2011).

CAS  Article  Google Scholar 

Meek, S. J., Pitman, C. L. & Miller, A. J. M. Deducing reaction mechanism: a guide for students, researchers, and instructors. J. Chem. Educ. 2, 275–286 (2016).

Article  CAS  Google Scholar 

Fey, N. & Lynam, J. M. Computational mechanistic study in organometallic catalysis: why prediction is still a challenge. WIREs Comput. Mol. Sci. 12, e1590 (2021).

Google Scholar 

Harvey, J. N., Himo, F., Maseras, F. & Perrin, L. Scope and challenge of computational methods for studying mechanism and reactivity in homogeneous catalysis. ACS Catal. 9, 6803–6813 (2019).

CAS  Article  Google Scholar 

Ryu, H. et al. Pitfalls in computational modeling of chemical reactions and how to avoid them. Organometallics 37, 3228–3239 (2018).

CAS  Article  Google Scholar 

Wodrich, M. D., Sawatlon, B., Busch, M. & Corminboeuf, C. On the generality of molecular volcano plots. ChemCatChem 10, 1586–1591 (2018).

CAS  Article  Google Scholar 

Wodrich, M. D., Busch, M. & Corminboeuf, C. Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots. Chem. Sci. 7, 5723–5735 (2016).

CAS  PubMed  PubMed Central  Article  Google Scholar 

Kozuch, S. & Shaik, S. How to conceptualize catalytic cycles? The energetic span model. Acc. Chem. Res. 44, 101–110 (2010).

PubMed  Article  CAS  Google Scholar 

Wodrich, M. D., Sawatlon, B., Solel, E., Kozuch, S. & Corminboeuf, C. Activity-based screening of homogeneous catalysts through the rapid assessment of theoretically derived turnover frequencies. ACS Catal. 9, 5716–5725 (2019).

CAS  Article  Google Scholar 

Wodrich, M. D., Busch, M. & Corminboeuf, C. Expedited screening of active and regioselective catalysts for the hydroformylation reaction. Helv. Chim. Acta 101, e1800107 (2018).

Article  CAS  Google Scholar 

Sawatlon, B., Wodrich, M. D. & Corminboeuf, C. Probing substrate scope with molecular volcanoes. Org. Lett. 22, 7936–7941 (2020).

CAS  PubMed  Article  Google Scholar 

Meyer, B., Sawatlon, B., Heinen, S., von Lilienfeld, O. A. & Corminboeuf, C. Machine learning meets volcano plots: computational discovery of cross-coupling catalysts. Chem. Sci. 9, 7069–7077 (2018).

CAS  PubMed  PubMed Central  Article  Google Scholar 

Sawatlon, B., Wodrich, M. D., Meyer, B., Fabrizio, A. & Corminboeuf, C. Data mining the C–C cross-coupling genome. ChemCatChem 11, 4096–4107 (2019).

CAS  Article  Google Scholar 

Wodrich, M. D., Fabrizio, A., Meyer, B. & Corminboeuf, C. Data-powered augmented volcano plots for homogeneous catalysis. Chem. Sci. 11, 12070–12080 (2020).

CAS  PubMed  PubMed Central  Article  Google Scholar 

Busch, M., Wodrich, M. D. & Corminboeuf, C. A generalized picture of CC cross-coupling. ACS Catal. 7, 5643–5653 (2017).

CAS  Article  Google Scholar 

Busch, M., Wodrich, M. D. & Corminboeuf, C. Improving the thermodynamic profiles of prospective Suzuki–Miyaura cross-coupling catalysts by altering the electrophilic coupling component. ChemCatChem 10, 1592–1597 (2018).

CAS  Article  Google Scholar 

Sawatlon, B., Wodrich, M. D. & Corminboeuf, C. Unraveling metal/pincer ligand effects in the catalytic hydrogenation of carbon dioxide to formate. Organometallics 37, 4568–4575 (2018).

CAS  Article  Google Scholar 

Anand, M. & Nørskov, J. K. Scaling relations in homogeneous catalysis: analyzing the Buchwald–Hartwig amination reaction. ACS Catal. 10, 336–345 (2019).

Article  CAS  Google Scholar 

Das, S., Tobel, B. D., Alonso, M. & Corminboeuf, C. Uncovering the activity of alkaline earth metal hydrogenation catalysis through molecular volcano plots. Top. Catal. 65, 289–295 (2021).

PubMed  PubMed Central  Article  CAS  Google Scholar 

Cordova, M., Wodrich, M. D., Meyer, B., Sawatlon, B. & Corminboeuf, C. Data-driven advancement of homogeneous nickel catalyst activity for aryl ether cleavage. ACS Catal. 10, 7021–7031 (2020).

CAS  Article  Google Scholar 

Steinmann, S. N. & Corminboeuf, C. A system-dependent density-based dispersion correction. J. Chem. Theory Comput. 6, 1990–2001 (2010).

CAS  PubMed  Article  Google Scholar 

Steinmann, S. N. & Corminboeuf, C. A density dependent dispersion correction. CHIMIA 65, 240–244 (2011).

CAS  PubMed  Article  Google Scholar 

Steinmann, S. N. & Corminboeuf, C. Comprehensive benchmarking of a density-dependent dispersion correction. J. Chem. Theory Comput. 7, 3567–3577 (2011).

CAS  PubMed  Article  Google Scholar 

Klamt, A. The COSMO and COSMO-RS solvation models. WIREs Comput Mol Sci. 8, (2017).

Martin, R. L., Hay, P. J. & Pratt, L. R. Hydrolysis of ferric ion in water and conformational equilibrium. J. Phys. Chem. A 102, 3565–3573 (1998).

CAS  Article  Google Scholar 

Gallarati, S., Dingwall, P., Fuentes, J. A., Bühl, M. & Clarke, M. L. Understanding catalyst structureselectivity relationships in pd-catalyzed enantioselective methoxycarbonylation of styrene. Organometallics 39, 4544–4556 (2020).

CAS  Article  Google Scholar 

Frisch, M. J. et al. Gaussian16 Revision C.01. (2016).

te Velde, G. et al. Chemistry with ADF. J. Comp. Chem. 22, 931–967 (2001).

CAS  Article 

留言 (0)

沒有登入
gif