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| Author | Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. | ||||
| Title | Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation | Type | A1 Journal Article | ||
| Year | 2024 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 128 | Issue | 21 | Pages | 8611-8620 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue  |
Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | ||
| Impact Factor | 3.7 | Times cited | Open Access | ||
| Notes | H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; | Approved | Most recent IF: 3.7; 2024 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9248 | ||
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| Author | Goessens, C.; Schryvers, D.; van Landuyt, J.; Geuens, I.; Gijbels, R.; Jacob, W.; de Keyzer, R. | ||||
| Title | A temperature study of mixed AgBr-AgBrI tabular crystals | Type | H1 Book chapter | ||
| Year | 1995 | Publication | Abbreviated Journal | ||
| Volume | Issue | Pages | 70-76 | ||
| Keywords | H1 Book chapter; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Hawaii | Editor | ||
| Language | Wos | A1995RY19900011 | Publication Date | 0000-00-00 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 39 | Series Issue |
1 | Edition | |
| ISSN | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | ||
| Impact Factor | Times cited | 3 | Open Access | ||
| Notes | Approved | PHYSICS, APPLIED 47/145 Q2 # | |||
| Call Number | UA @ lucian @ c:irua:8459 | Serial | 3501 | ||
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| Author | Pourtois, G.; Dabral, A.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Houssa, M.; Collaert, N.; Horiguchi, N. | ||||
| Title | Probing the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations | Type | P1 Proceeding | ||
| Year | 2017 | Publication | Semiconductors, Dielectrics, And Metals For Nanoelectronics 15: In Memory Of Samares Kar | Abbreviated Journal | |
| Volume | Issue | Pages | 303-311 | ||
| Keywords | P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first-principles calculations with Non-Equilibrium Green functions transport simulations. The intrinsic contact resistivity is found to saturate at similar to 2x10(-10) Omega.cm(2) with the doping concentration and sets an intrinsic limit to the ultimate contact resistance achievable for n-doped Si vertical bar amorphous-TiSi. This limit arises from the intrinsic properties of the semiconductor and of the metal such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting metals with a heavy electron effective mass helps reducing the interface intrinsic contact resistivity. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Electrochemical soc inc | Place of Publication | Pennington | Editor | |
| Language | Wos | 000426271800028 | Publication Date | 2017-10-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 80 | Series Issue |
1 | Edition | |
| ISSN | 978-1-62332-470-4; 978-1-60768-818-1 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 1 | Open Access | Not_Open_Access | |
| Notes | ; ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ lucian @ c:irua:149966 | Serial | 4976 | ||
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| Author | Loo, R.; Arimura, H.; Cott, D.; Witters, L.; Pourtois, G.; Schulze, A.; Douhard, B.; Vanherle, W.; Eneman, G.; Richard, O.; Favia, P.; Mitard, J.; Mocuta, D.; Langer, R.; Collaert, N. | ||||
| Title | Epitaxial CVD growth of ultra-thin Si passivation layers on strained Ge fin structures | Type | P1 Proceeding | ||
| Year | 2017 | Publication | Semiconductor Process Integration 10 | Abbreviated Journal | |
| Volume | Issue | Pages | 241-252 | ||
| Keywords | P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Epitaxially grown ultra-thin Si layers are often used to passivate Ge surfaces in the high-k gate module of (strained) Ge FinFET devices. We use Si4H10 as Si precursor as it enables epitaxial Si growth at temperatures down to 330 degrees C. C-V characteristics of blanket capacitors made on Ge virtual substrates point to the presence of an optimal Si thickness. In case of compressively strained Ge fin structures, the Si growth results in non-uniform and high strain levels in the strained Ge fin. These strain levels have been calculated for different shapes of the Ge fin and in function of the grown Si thickness. The high strain is the driving force for potential (unwanted) Ge surface reflow during the Si deposition. The Ge surface reflow is strongly affected by the strength of the H-passivation during Si-capping and can be avoided by carefully selected process conditions. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Electrochemical soc inc | Place of Publication | Pennington | Editor | |
| Language | Wos | 000426269800024 | Publication Date | 2017-10-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 80 | Series Issue |
4 | Edition | |
| ISSN | 978-1-60768-821-1; 978-1-62332-473-5 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:149965 | Serial | 4966 | ||
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| Author | Derzsi, A.; Donko, Z.; Bogaerts, A.; Hoffmann, V. | ||||
| Title | The influence of the secondary electron emission coefficient and effect of the gas heating on the calculated electrical characteristics of a grimm type glow discharge cell | Type | P1 Proceeding | ||
| Year | 2008 | Publication | Abbreviated Journal | ||
| Volume | Issue | Pages | 285-288 | ||
| Keywords | P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Electron emission properties of cathode surfaces affect considerably the electrical characteristics of glow discharges. Using a heavy-particle hybrid model ill 2 dimensions, we investigate the influence of the secondary electron emission coefficient gamma oil the calculated discharge characteristics for both 'clean' and 'dirty' cathode surface conditions, and assuming a constant gamma parameter as well. The effect of the gas heating and the role of the heavy particles reflected from the cathode on this process is also studied. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Astronomical Observatory | Place of Publication | Belgrade | Editor | |
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 2008 | Series Issue |
84 | Edition | |
| ISSN | 978-86-80019-27-7; 0373-3742 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:95705 | Serial | 1650 | ||
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| Author | Petrovic, D.; Martens, T.; van Dijk, J.; Brok, W.J.M.; Bogaerts, A. | ||||
| Title | Modeling of a dielectric barrier discharge used as a flowing chemical reactor | Type | P1 Proceeding | ||
| Year | 2008 | Publication | Abbreviated Journal | ||
| Volume | Issue | Pages | 262-262 | ||
| Keywords | P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Astronomical Observatory | Place of Publication | Belgrade | Editor | |
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | 2008 | Series Issue |
84 | Edition | |
| ISSN | 978-86-80019-27-7; 0373-3742 | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:95700 | Serial | 2114 | ||
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| Author | Elmonov, A.A.; Yusupov, M.S.; Dzhurakhalov, A.A.; Bogaerts, A. | ||||
| Title | Sputtering of Si(001) and SiC(001) by grazing ion bombardment | Type | P1 Proceeding | ||
| Year | 2008 | Publication | Abbreviated Journal | ||
| Volume | Issue | Pages | 209-213 | ||
| Keywords | P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The peculiarities of sputtering processes at 0.5-5 keV Ne grazing ion bombardment of Si(001) and SiC(001) surfaces and their possible application for the surface modification have been studied by computer simulation. Sputtering yields in the primary knock-on recoil atoms regime versus the initial energy of incident ions (E(0) = 0.5-5 keV) and angle of incidence (psi = 0-30 degrees) counted from a target surface have been calculated. Comparative studies of layer-by-layer sputtering for Si(001) and SiC(001) surfaces versus the initial energy of incident ions as well as an effective sputtering and sputtering threshold are discussed. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue |
84 | Edition | ||
| ISSN | 978-86-80019-27-7 | ISBN | Additional Links | UA library record; WoS full record; | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ lucian @ c:irua:95704 | Serial | 3112 | ||
| Permanent link to this record | |||||