Prof. Dr. Konstantin M. Neyman

Institució Catalana de Recerca i Estudis Avançats, Barcelona, Catalonia, Spain

Prof. Dr. Konstantin M. Neyman

Institució Catalana de Recerca i Estudis Avançats, Barcelona, Catalonia, Spain

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Academic Career Length

48Years (1979-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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20 March 2011 in Nature Materials

Journal Article

Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles

Georgi Vayssilov

Yaroslava Lykhach

Annapaola Migani

Thorsten Staudt

Galina P. Petrova

Jörg Libuda

11 January 2007 in Physical Review B

Journal Article

First-principles

LDA + U

and

GGA + U

study of cerium oxides: Dependence on the effective U parameter

Christoph Loschen

Javier Carrasco

Konstantin M. Neyman

Francesc Illas

The electronic structure and properties of cerium oxides (

Ce O_{2}

and

{Ce}_{2} O_{3}

) have been studied in the framework of the

LDA + U

and

GGA (PW 91) + U

implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, density of states, and formation energies of

Ce O_{2}

and

{Ce}_{2} O_{3}

. For

Ce O_{2}

, the

LDA + U

results are in better agreement with experiment than the

GGA + U

results whereas for the computationally more demanding

{Ce}_{2} O_{3}

both approaches give comparable accuracy. Furthermore, as expected,

{Ce}_{2} O_{3}

is much more sensitive to the choice of the U value. Generally, the PW91 functional provides an optimal agreement with experiment at lower U energies than LDA does. In order to achieve a balanced description of both kinds of materials, and also of nonstoichiometric

Ce O_{2 - x}

phases, an appropriate choice of U is suggested for

LDA + U

and

GGA + U

schemes. Nevertheless, an optimum value appears to be property dependent, especially for

{Ce}_{2} O_{3}

. Optimum U values are found to be, in general, larger than values determined previously in a self-consistent way.

14 December 2015 in Nature Materials

Journal Article

Counting electrons on supported nanoparticles

Vitalii Stetsovych

11 June 2014 in Angewandte Chemie International Edition

Journal Article

Maximum Noble‐Metal Efficiency in Catalytic Materials: Atomically Dispersed Surface Platinum

Armin Neitzel

+13

4 October 2011 in The Journal of Physical Chemistry C

Journal Article

Reassignment of the Vibrational Spectra of Carbonates, Formates, and Related Surface Species on Ceria: A Combined Density Functional and Infrared Spectroscopy Investigation

Georgi Vayssilov

Mihail Mihaylov

Petko Petkov

Konstantin I. Hadjiivanov

Konstantin M. Neyman

10 December 2002 in The Journal of Physical Chemistry B

Journal Article

CO Adsorption on Pd Nanoparticles: Density Functional and Vibrational Spectroscopy Studies

Ilya Yudanov

Riadh Sahnoun

Konstantin M. Neyman

Notker Rösch

Jens Hoffmann

Hans-Joachim Freund

About Me

Konstantin Neyman is ICREA Professor at Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional, Universitat de Barcelona, leading the Reactivity of Nanostructures group. Dr. Neyman completed Habilitation (Venia Legendi) in Theoretical Chemistry at TU München. He published a book, 9 book chapters, 209 research articles and made several hundred conference and university presentations, including 160+ invited lectures. His publications were cited 12200 times in WoS, H=61 & 14700 times in GoogleScholar, H=67. Before joining ICREA, Dr. Neyman held research positions in Germany at TU München, LMU München and Fritz-Haber-Institut (Berlin). He contributed to funding 45 research projects. Recent awards: Nanyang TU Invited Visiting Professor (SG), Chalmers Jubilee Professor (SE), Uppsala Uni. Visiting Professor (SE), Uni. Erlangen-Nuremberg Invited Scientist (DE), TU Vienna Guest-Professor (AT). His research group deals with modelling of advanced, in particular, nanostructured inorganic materials important for catalysis, hydrogen technology, energy storage and related applications. A general aim is to understand at the atomic level, by carrying out large-scale quantum mechanical computer calculations, how the structure and composition of a material are related with its function in a given chemical process.

Prof. Dr. Konstantin M. Neyman

Prof. Dr. Konstantin M. Neyman

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