A first-principles study of the effect of surface oxygen during the early stage of graphene growth on a Cu(1 1 1) surface

Effect of Ni atomic fraction on active species of graphene growth on Cu–Ni alloy catalysts: a density functional theory study

“…For example, the hcp 3Cu-Cu site is an hcp site that directly faces a Cu atom in the second layer, and its nearest neighbors are three Cu atoms; the fcc 2CuNi-Ni site is an fcc site that directly faces a Ni atom in the third layer, and its nearest neighbors are two Cu atoms and one Ni atom, the top Cu site is the top site that directly faces the Cu atoms in the first layer, and the bri CuNi site is the bridge site between the Cu and Ni atoms in the first layer. We compare the calculated adsorption energy and equilibrium distance of the carbon source species on the Cu catalyst surface with several previous studies, 62,[65][66][67] as shown in Table S2 (ESI †). Our results are consistent with previous studies, differing slightly by 1-2%.…”

“…Several previous computational studies have also predicted CH as an active species. 65,87,88 Using the first principle molecular dynamics (FPMD) study, two CH have been observed to bind and form C 2 H 2 at a temperature of B1000 1C. 65 The C 2 H 2 structure is an important intermediate in forming a hexagonal graphene ring.…”

“…65,87,88 Using the first principle molecular dynamics (FPMD) study, two CH have been observed to bind and form C 2 H 2 at a temperature of B1000 1C. 65 The C 2 H 2 structure is an important intermediate in forming a hexagonal graphene ring. Then, the behavior of the carbon source species on the Cu-Ni-1 catalyst resembles that on the Cu catalyst, where CH and C surf compete to be the dominant species.…”

Preparation and Characterization of Graphene from Refined Benzene Extracted from Low-Rank Coal: Based on the CVD Technology

“…In addition, at a lower growth temperature (300 °C–500 °C), benzene does not need to be completely decomposed, but only undergoes simple dehydrogenation and then bonding. As benzene does not need to break all its chemical bonds in carbon atoms in this process, the absorption energy is low and high-quality graphene is formed, which has considerable potential in the graphene fabrication in a more convenient and economical way [ 19 ].…”

Θεωρητική Μελέτη Της Ανάπτυξης Και Των Ιδιοτήτων Του Γραφενίου, Χαλκογενιδίων Μετάλλων Και Συναφών Υπέρλεπτων Νανοϋλικών

“…Σε αυτήν την προσέγγιση οι δυνάμεις μεταξύ των ατόμων υπολογίζονται κβαντομηχανικά μέσω DFT λύνοντας τους ηλεκτρονιακούς βαθμούς ελευθερίας, ενώ οι ατομικοί πυρήνες κινούνται σύμφωνα με τις εξισώσεις του Νεύτωνα [337]. Προηγούμενες θεωρητικές μελέτες AIMD έχουν αναδείξει τους μηχανισμούς αλληλεπίδρασης μεταξύ του γραφενίου και μεταλλικών υποστρωμάτων κατά την ανάπτυξη CVD, τόσο στο αρχικό στάδιο των αντιδράσεων διαφορετικών μορίων (αιθυλένιο, αιθανόλη, μεθάνιο) με την επιφάνεια [338][339][340][341][342][343][344][345][346], όσο και σε μεταγενέστερα στάδια κατά την πυρήνωση (nucleation) ατόμων C που οδηγεί στο σχηματισμό ολοκληρωμένων μονοατομικών επιπέδων [347][348][349][350][351] Στα πλαίσια της παρούσας διατριβής, σε συνεργασία με πειραματικές ομάδες, μελετήσαμε μέσω υπολογισμών DFT μια πρωτοποριακή προσέγγιση ψηφιακής εκτύπωσης 2D υλικών με χρήση laser…”