Project summary

An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade. Experimental work has extended from ultra-high vacuum and low temperature towards operando conditions. These developments have motivated the computational community to move from standard descriptive computational models, based on inspection of the potential energy surface at 0 K and low reactant concentrations (0 K/UHV model), to more realistic conditions. The transition from 0 K/UHV to operando models has been backed by significant developments in computer hardware and software over the past few decades. New methodological developments, designed to overcome part of the gap between 0 K/UHV and operando conditions, include (i) global optimization techniques, (ii) ab initio constrained thermodynamics, (iii) biased molecular dynamics, (iv) microkinetic models of reaction networks and (v) machine learning approaches. The goal of this PhD project is to further develop operando computation modelling concept and apply that to novel materials at experimental relevant conditions.

Five relevant publications of the research group

Christopher J. Heard, Lukáš Grajciar, Anton A. Bondarenko, Mikhail V. Polynski, Jittima Meeprasert, Evgeny A. Pidko, and Petr Nachtigall, “Towards operando computational modeling in heterogeneous catalysis”, Chem. Soc. Rev. 2018, 47 (22), 8307-8348.

„Two-dimensional zeolites: current status and perspectives“, Chem. Rev., 114 (2014), Wieslaw J. Roth, Petr Nachtigall, Russell E. Morris and Jiří Čejka.

"A family of complex zeolites with controlled pore size prepared through a 'top down'method", Nature Chemistry 5 (2013) 628, Wieslaw J. Roth, Petr Nachtigall, Russell E. Morriss, Paul S. Wheatley, Valerie Seymour, Sharon E. Ashbrook, Pavla Chlubná, Lukáš Grajciar, Miroslav Položij, Zrnošt Zukal, Oleksiy Shvets, Jiří Čejka.

M. Mazur, P. S. Wheatley, M. Navarro, W. R. Roth, M. Polozij, A. Mayoral, P. Eliasova, P. Nachtigall, J. Cejka, R. E. Morris, “Synthesis of ‘unfeasible’zeolites”, Nature Chem. 2016, 8, 58-62.

Jingjing Liu, Yang Yang, Pengbo Lyu, Petr Nachtigall, and Yuxi Xu, “Few-Layer Silicene nanosheets with Superior Lithium-Sorage Properties”, Advanced Materials 2018, 30, 1800838.

Current research grants of the group

Charles University Center for Advanced Materials, supported my Ministry of Education, Youth and Sports of the Czech Republic within “Excellent Research Teams” framework, project No. CZ.02.1.01/0.0/0.0/15_003/0000417.

Czech-Bavarian Project – Design Principles for Structural Materials – Synthesis, Characterization, Application (2017-2020)

“ Stability of zeolites under extreme conditions: hot liquid water and steam”, GA ČR 19-21534S (2019-2021)

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