@article{33676,
  author       = {{Schulze Lammers, Bertram and López-Salas, Nieves and Stein Siena, Julya and Mirhosseini, Hossein and Yesilpinar, Damla and Heske, Julian Joachim and Kühne, Thomas and Fuchs, Harald and Antonietti, Markus and Mönig, Harry}},
  issn         = {{1936-0851}},
  journal      = {{ACS Nano}},
  keywords     = {{General Physics and Astronomy, General Engineering, General Materials Science}},
  number       = {{9}},
  pages        = {{14284--14296}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks}}},
  doi          = {{10.1021/acsnano.2c04439}},
  volume       = {{16}},
  year         = {{2022}},
}

@article{33683,
  author       = {{Lepre, Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas, Nieves and Albero, Josep}},
  issn         = {{2211-2855}},
  journal      = {{Nano Energy}},
  keywords     = {{Electrical and Electronic Engineering, General Materials Science, Renewable Energy, Sustainability and the Environment}},
  publisher    = {{Elsevier BV}},
  title        = {{{Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid}}},
  doi          = {{10.1016/j.nanoen.2022.107191}},
  volume       = {{97}},
  year         = {{2022}},
}

@article{33687,
  author       = {{Odziomek, Mateusz and Giusto, Paolo and Kossmann, Janina and Tarakina, Nadezda V. and Heske, Julian Joachim and Rivadeneira, Salvador M. and Keil, Waldemar and Schmidt, Claudia and Mazzanti, Stefano and Savateev, Oleksandr and Perdigón‐Toro, Lorena and Neher, Dieter and Kühne, Thomas and Antonietti, Markus and López‐Salas, Nieves}},
  issn         = {{0935-9648}},
  journal      = {{Advanced Materials}},
  keywords     = {{Mechanical Engineering, Mechanics of Materials, General Materials Science}},
  number       = {{40}},
  publisher    = {{Wiley}},
  title        = {{{“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor}}},
  doi          = {{10.1002/adma.202206405}},
  volume       = {{34}},
  year         = {{2022}},
}

@article{21207,
  abstract     = {{Simple thermal treatment of guanine at temperatures ranging from 600 to 700 °C leads to C1N1 condensates with unprecedented CO2/N2 selectivity when compared to other carbonaceous solid sorbents. Increasing the surface area of the CN condensates in the presence of ZnCl2 salt melts enhances the amount of CO2 adsorbed while preserving the high selectivity values and C1N1 structure. Results indicate that these new materials show a sorption mechanism a step closer to that of natural CO2 caption proteins and based on metal free structural cryptopores.}},
  author       = {{Kossmann, Janina and Piankova, Diana and V. Tarakina, Nadezda and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}},
  issn         = {{0008-6223}},
  journal      = {{Carbon}},
  keywords     = {{CN, Cryptopores, Carbon dioxide capture}},
  pages        = {{497--505}},
  title        = {{{Guanine condensates as covalent materials and the concept of cryptopores}}},
  doi          = {{https://doi.org/10.1016/j.carbon.2020.10.047}},
  volume       = {{172}},
  year         = {{2021}},
}

@article{33643,
  abstract     = {{<jats:p>The origin of strong interactions between water molecules and porous C<jats:sub>2</jats:sub>N surfaces is investigated by using a combination of model materials, volumetric physisorption measurements, solid-state NMR spectroscopy, and DFT calculations.</jats:p>}},
  author       = {{Heske, Julian Joachim and Walczak, Ralf and Epping, Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas and Oschatz, Martin}},
  issn         = {{2050-7488}},
  journal      = {{Journal of Materials Chemistry A}},
  keywords     = {{General Materials Science, Renewable Energy, Sustainability and the Environment, General Chemistry}},
  number       = {{39}},
  pages        = {{22563--22572}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials}}},
  doi          = {{10.1039/d1ta05122a}},
  volume       = {{9}},
  year         = {{2021}},
}

@article{33651,
  author       = {{Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  keywords     = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
  number       = {{25}},
  pages        = {{13749--13758}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}}},
  doi          = {{10.1021/acs.jpcc.1c03947}},
  volume       = {{125}},
  year         = {{2021}},
}

@article{19680,
  abstract     = {{This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures.}},
  author       = {{Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}},
  issn         = {{0003-4916}},
  journal      = {{Annals of Physics}},
  pages        = {{168290}},
  title        = {{{Disordered crystals from first principles II: Transport coefficients}}},
  doi          = {{https://doi.org/10.1016/j.aop.2020.168290}},
  volume       = {{421}},
  year         = {{2020}},
}

@article{21239,
  abstract     = {{The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is a promising alternative route for an NH3 synthesis at ambient conditions to the conventional high temperature and pressure Haber--Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N2 activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic C2N materials. Our results show that the metal atoms present in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction by strong adsorption and activation of N2. We further demonstrate that a lower onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N is theoretically predicted to be a potentially better NRR catalyst at ambient conditions than Au--C2N owing to the larger adsorption energy of N2 molecules. Furthermore, we have experimentally shown that single sites of Au and Fe supported on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast to our theoretical results, the Au-based catalyst performed slightly better with a Faradaic efficiency (FE) of 10.1{\%} than the Fe-based catalyst with an FE of 8.4{\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is due to the competitive hydrogen evolution reaction and higher desorption energy of ammonia.}},
  author       = {{Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}},
  journal      = {{ACS Applied Energy Materials}},
  number       = {{10}},
  pages        = {{10061--10069}},
  publisher    = {{American Chemical Society}},
  title        = {{{Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}}},
  doi          = {{10.1021/acsaem.0c01740}},
  volume       = {{3}},
  year         = {{2020}},
}

@article{17379,
  author       = {{Kumar Sahoo, Sudhir  and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe  and V  Tarakina,  Nadezda  and Oschatz, Martin  and Z. Khaliullin, Rustam  and Antonietti,  Markus  and Kühne, Thomas}},
  journal      = {{Scientific Reports}},
  number       = {{1}},
  title        = {{{On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}}},
  doi          = {{10.1038/s41598-020-62638-z}},
  volume       = {{10}},
  year         = {{2020}},
}

@article{33647,
  author       = {{Kossmann, Janina and Piankova, Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}},
  issn         = {{0008-6223}},
  journal      = {{Carbon}},
  keywords     = {{General Chemistry, General Materials Science}},
  pages        = {{497--505}},
  publisher    = {{Elsevier BV}},
  title        = {{{Guanine condensates as covalent materials and the concept of cryptopores}}},
  doi          = {{10.1016/j.carbon.2020.10.047}},
  volume       = {{172}},
  year         = {{2020}},
}

@article{13225,
  abstract     = {{Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water.}},
  author       = {{Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}},
  journal      = {{ChemPhysChem}},
  keywords     = {{ab initio calculations, bond theory, hydrogen bonds, isotope effects, solvent effects}},
  pages        = {{1--6}},
  title        = {{{Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}}},
  doi          = {{10.1002/cphc.201900839}},
  volume       = {{20}},
  year         = {{2019}},
}

@article{13236,
  abstract     = {{Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the temperature range from 500 °C to 700 °C leads to precise control over the degree of condensation{,} and thus atomic construction and porosity of the resulting C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen contents of more than 30 at% can be reached. In general{,} these carbons show adsorption properties which are comparable to those known for zeolites but their pore size can be adjusted over a wider range. At condensation temperatures of 525 °C and below{,} the uptake of nitrogen gas remains negligible due to size exclusion{,} but the internal pores are large and polarizing enough that CO2 can still adsorb on part of the internal surface. This leads to surprisingly high CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1. Theoretical calculations show that this high binding enthalpy arises from collective stabilization effects from the nitrogen atoms in the C2N layers surrounding the carbon atom in the CO2 molecule and from the electron acceptor properties of the carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2. A true CO2 molecular sieving effect is achieved for the first time in such a metal-free organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the CO2 adsorption properities over 80 cycles.}},
  author       = {{Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}},
  journal      = {{Sustainable Energy Fuels}},
  pages        = {{--}},
  publisher    = {{The Royal Society of Chemistry}},
  title        = {{{Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}}},
  doi          = {{10.1039/C9SE00486F}},
  year         = {{2019}},
}