Title of the PhD project: Operando computational modelling of materials.

Research group: Charles University Center for Advanced Materials (CUCAM)

Leader of the research group: Prof. Petr Nachtigall petr.nachtigall@natur.cuni.cz

Dr. Lukáš Grajciar (consultant) lukas.grajciar@natur.cuni.cz 

Web pages of the research group:

Department of Physical and Macromolecular Chemistry http://physchem.cz 

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:

  1. 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.
  2. Hou, D.; Grajciar, L.; Nachtigall, P.; Heard, C. J. Origin of the Unusual Stability of Zeolite-Encapsulated Sub-Nanometer Platinum, ACS Cat., 2020,  10 (19), 11057-11068.
  3. C. J. Heard, L. Grajciar, F. Uhlík, M. Shamzhy, M. Opanasenko, J. Čejka, P. Nachtigall, „Zeolite (In)Stability under Aqueous or Steaming Conditions“, Advanced Materials, 2020, 2003264.
  4. Maksym Opanasenko, Mariya Shamzhy, Yunzheng Wang, Wenfu Yan, Petr Nachtigall and Jiří Čejka, “Synthesis and Post-Synthesis Transformation of Germanosilicate Zeolites”, Angewandte Chemie-International Edition, 2020, 59, 19380.
  5. Christopher J. Heard, Lukas Grajciar, Cameron M. Rice, Suzi M. Pugh, Petr Nachtigall, Sharon E. Ashbrook, Russell E. Morris, “Fast Room Temperature Lability of Aluminosilicate Zeolites”, Nature Communication 2019, 10, 4690.

Current research grants of the group: 

  1. 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.
  2. “ Stability of zeolites under extreme conditions: hot liquid water and steam”, GA ČR 19-21534S (2019-2021)

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