Theoretical insights into electronic structures and durability of single-atom Pd/TiN catalysts

Unraveling CO adsorption behaviors and its poisoning effects on ZrCo surface

“…S3(a) of the ESI, † where Zr atoms have positive charges of +1.01 e À and Co atoms possess negative charges of about À1.16 e À , in comparison with those of AE1.72 e À in the bulk. 14 Consequently, the surface atoms are undercoordinated and the Zr-Co bond in the surface exhibits a strong ionic feature, which leads to unique CO adsorption behaviors different from the pure metal surfaces. 65 For the partial density of states (PDOS) of the surface, in Fig.…”

“…The integrated pCOHP (IpCOHP) reveals the bond strength by integrating energy up to the Fermi energy, wherein a large absolute IpCOHP value reflects a stronger interaction. 14,61…”

“…[6][7][8] During the past few decades, extensive theoretical and experimental studies have been performed to investigate the mechanism of the HID process in ZrCo alloy. [9][10][11][12] Hence, numerous convenient and effective strategies, such as alloying substitution, [13][14][15][16] tuning the lattice of de-/hydrogenated samples, 17,18 and controlling cycling conditions, [19][20][21] have been proposed to improve the durability of ZrCo and its hydride ZrCoH 3 against the disproportionation effect.…”