Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study

<div>Plots of DFT-calculated segregation energy (<svg height="14.1238pt" id="M78" style="vertical-align:-5.487901pt" version="1.1" viewbox="-0.0498162 -8.6359 32.3074 14.1238" width="32.3074pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z" id="g113-133"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="641" vert-adv-y="641"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,8.327,0)"><path d="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z" id="g113-70"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="616" vert-adv-y="616"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,16.27,3.132)"><path d="M327 325C324 350 312 408 304 433C283 442 256 451 213 451C120 451 59 391 59 320C59 243 125 210 188 181C237 158 266 136 266 93C266 52 231 24 195 24C134 24 93 81 74 148L42 143C42 106 51 37 59 23C78 8 125 -12 177 -12C257 -12 345 35 345 127C345 198 292 234 216 264C171 283 131 305 131 348C131 387 156 416 195 416C243 416 277 378 297 317L327 325Z" id="g58-113"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="376" vert-adv-y="376"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,19.765,3.132)"><path d="M384 109C349 76 310 59 268 59C197 59 123 113 120 245C240 248 367 259 384 262C403 266 407 275 407 296C407 376 338 451 254 451H253C201 451 148 425 105 378C65 334 39 272 39 203C39 88 112 -12 235 -12C266 -12 339 5 402 84L384 109ZM230 411C285 411 319 365 319 313C319 298 313 293 294 293C236 291 180 290 125 290C141 370 185 411 230 411Z" id="g58-99"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="434" vert-adv-y="434"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,23.714,3.132)"><path d="M472 439C432 432 382 428 334 425C303 442 271 451 236 451H235C158 451 54 398 54 285C54 216 97 171 140 152C124 133 93 105 53 90C52 81 55 63 64 48C77 27 102 5 137 -6C115 -22 77 -53 57 -73C40 -88 32 -107 32 -130C32 -189 96 -253 208 -253C340 -253 461 -159 461 -56C461 44 378 63 314 63C281 63 246 62 207 62C163 62 145 80 145 99C145 114 160 130 175 141C191 138 210 136 226 136C314 136 405 188 405 294C405 329 393 359 376 382L433 378C448 387 469 415 477 430L472 439ZM226 417C282 417 320 364 320 288S281 172 236 171C180 171 142 224 142 300S182 417 226 417ZM248 -9C291 -9 319 -11 346 -22S390 -57 390 -90C390 -151 339 -199 246 -199C171 -199 114 -159 114 -106C114 -79 132 -53 159 -30C178 -15 200 -9 248 -9Z" id="g58-101"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="479" vert-adv-y="479"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,28.128,3.132)"><path d="M185 344V453C137 433 92 421 41 413V386C100 378 104 375 104 310V106C104 41 97 35 33 30V0H268V30C190 35 185 41 185 107V283C206 340 240 371 267 371C282 371 296 364 310 351C316 344 325 343 336 348C357 357 369 378 369 399C369 424 345 451 310 451C262 451 219 397 187 344H185Z" id="g58-112"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="380" vert-adv-y="380"></glyph.data></g></svg>) of Pd in Pd<sub>3</sub>M alloys as functions of experimental surface energies of alloying metals (M). Surface energies are given with respect to that of Pd; that is, <svg height="12.584pt" id="M79" style="vertical-align:-3.29567pt" version="1.1" viewbox="-0.0498162 -9.28833 152.112 12.584" width="152.112pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z" id="g113-133"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="641" vert-adv-y="641"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,8.327,0)"><path d="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z" 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Journal of Chemistry

fig4

Figure 4

Figure 4: Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study 